(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C56H60F14N18O3 — CID 159641843

IUPAC(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H18F4N6O.C18H14F6N6O.C17H16F4N6O.6H2/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-12(16(28)25-8-17(19,20)21)26-13-3-4-22-15(27-13)11-7-24-14-10(11)5-9(18)6-23-14;;;;;;/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-7,12H,2,8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27);6*1H/t;2*12-;;;;;;/m.11....../s1
InChIKeyMQLMBAMXAGEKFC-IVRGAEEXSA-N
MW1299.19 g/mol
LogP11.74
Rot. Bonds15

About (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 159641843) has the molecular formula C56H60F14N18O3 and a molecular weight of 1299.19 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
PubChem CID159641843
Molecular FormulaC56H60F14N18O3
Molecular Weight1299.19 g/mol
Exact Mass1298.49
IUPAC Name(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H18F4N6O.C18H14F6N6O.C17H16F4N6O.6H2/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-12(16(28)25-8-17(19,20)21)26-13-3-4-22-15(27-13)11-7-24-14-10(11)5-9(18)6-23-14;;;;;;/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-7,12H,2,8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27);6*1H/t;2*12-;;;;;;/m.11....../s1
InChIKeyMQLMBAMXAGEKFC-IVRGAEEXSA-N
XLogP11.74
TPSA277.98 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.19
LogP ≤ 511.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The IUPAC name of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159641843) is (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.
What is the SMILES notation for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The canonical SMILES for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The InChIKey is MQLMBAMXAGEKFC-IVRGAEEXSA-N. The full InChI is InChI=1S/C21H18F4N6O.C18H14F6N6O.C17H16F4N6O.6H2/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-12(16(28)25-8-17(19,20)21)26-13-3-4-22-15(27-13)11-7-24-14-10(11)5-9(18)6-23-14;;;;;;/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-7,12H,2,8H2,1H3,(H,23,24)(H,25,28)(H,22,26,27);6*1H/t;2*12-;;;;;;/m.11....../s1.
What are the key properties of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1299.19 g/mol, XLogP of 11.74, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159641843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).