(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C72H68Cl4F14N26O4S2 — CID 158853346

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CSCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF4N7O.C18H17ClF4N6OS.C18H17ClF3N7O.C18H18ClF3N6OS/c19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23;1-31-3-2-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14;19-10-5-11-12(7-26-15(11)25-6-10)16-24-2-1-14(28-16)29-4-3-23-8-13(29)17(30)27-9-18(20,21)22;1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31);4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29);1-2,5-7,13,23H,3-4,8-9H2,(H,25,26)(H,27,30);2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t4*13-/m1111/s1
InChIKeyIZSUXTTZJGBHSG-MBORSGHCSA-N
MW1833.43 g/mol
LogP12.31
Rot. Bonds24

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 158853346) has the molecular formula C72H68Cl4F14N26O4S2 and a molecular weight of 1833.43 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID158853346
Molecular FormulaC72H68Cl4F14N26O4S2
Molecular Weight1833.43 g/mol
Exact Mass1830.39
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CSCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H16ClF4N7O.C18H17ClF4N6OS.C18H17ClF3N7O.C18H18ClF3N6OS/c19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23;1-31-3-2-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14;19-10-5-11-12(7-26-15(11)25-6-10)16-24-2-1-14(28-16)29-4-3-23-8-13(29)17(30)27-9-18(20,21)22;1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31);4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29);1-2,5-7,13,23H,3-4,8-9H2,(H,25,26)(H,27,30);2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t4*13-/m1111/s1
InChIKeyIZSUXTTZJGBHSG-MBORSGHCSA-N
XLogP12.31
TPSA388.84 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms122
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001833.43
LogP ≤ 512.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 158853346) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CSCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is IZSUXTTZJGBHSG-MBORSGHCSA-N. The full InChI is InChI=1S/C18H16ClF4N7O.C18H17ClF4N6OS.C18H17ClF3N7O.C18H18ClF3N6OS/c19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23;1-31-3-2-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14;19-10-5-11-12(7-26-15(11)25-6-10)16-24-2-1-14(28-16)29-4-3-23-8-13(29)17(30)27-9-18(20,21)22;1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15/h3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31);4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29);1-2,5-7,13,23H,3-4,8-9H2,(H,25,26)(H,27,30);2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28)/t4*13-/m1111/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 1833.43 g/mol, XLogP of 12.31, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 158853346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).