(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen

C75H65Cl4F13N24O4S2 — CID 158727462

About (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen

(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen (PubChem CID 158727462) has the molecular formula C75H65Cl4F13N24O4S2 and a molecular weight of 1819.43 g/mol. Its IUPAC name is (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen
• PubChem CID: 158727462
• Molecular Formula: C75H65Cl4F13N24O4S2
• Molecular Weight: 1819.43 g/mol
• Exact Mass: 1816.36
• IUPAC Name: (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen
• SMILES: CN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C1(C(=O)NCC(F)(F)F)CC1.O=C(NCC(F)(F)F)[C@@H]1CSCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CCc2ccccc2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H]
• InChI: InChI=1S/C23H18ClF3N6O.C18H16ClF3N6O.C17H13ClF4N6OS.C17H14ClF3N6OS.2H2/c24-14-9-15-16(11-30-20(15)29-10-14)21-28-8-7-19(32-21)33-17-4-2-1-3-13(17)5-6-18(33)22(34)31-12-23(25,26)27;1-28(17(3-4-17)16(29)26-9-18(20,21)22)13-2-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;18-8-1-9-10(3-24-13(9)23-2-8)14-25-4-11(19)15(27-14)28-7-30-5-12(28)16(29)26-6-17(20,21)22;18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21;;/h1-4,7-11,18H,5-6,12H2,(H,29,30)(H,31,34);2,5-8H,3-4,9H2,1H3,(H,24,25)(H,26,29);1-4,12H,5-7H2,(H,23,24)(H,26,29);1-5,12H,6-8H2,(H,23,24)(H,25,28);2*1H/t18-;;2*12-;;/m1.01../s1
• InChIKey: IKRNMVXXWOFPMY-WSARIZICSA-N
• XLogP: 15.22
• TPSA: 347.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.43
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

The IUPAC name of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen (CID 158727462) is (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen.

What is the SMILES notation for (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

The canonical SMILES for (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen is CN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C1(C(=O)NCC(F)(F)F)CC1.O=C(NCC(F)(F)F)[C@@H]1CSCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CCc2ccccc2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].

What is the InChIKey of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

The InChIKey is IKRNMVXXWOFPMY-WSARIZICSA-N. The full InChI is InChI=1S/C23H18ClF3N6O.C18H16ClF3N6O.C17H13ClF4N6OS.C17H14ClF3N6OS.2H2/c24-14-9-15-16(11-30-20(15)29-10-14)21-28-8-7-19(32-21)33-17-4-2-1-3-13(17)5-6-18(33)22(34)31-12-23(25,26)27;1-28(17(3-4-17)16(29)26-9-18(20,21)22)13-2-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;18-8-1-9-10(3-24-13(9)23-2-8)14-25-4-11(19)15(27-14)28-7-30-5-12(28)16(29)26-6-17(20,21)22;18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21;;/h1-4,7-11,18H,5-6,12H2,(H,29,30)(H,31,34);2,5-8H,3-4,9H2,1H3,(H,24,25)(H,26,29);1-4,12H,5-7H2,(H,23,24)(H,26,29);1-5,12H,6-8H2,(H,23,24)(H,25,28);2*1H/t18-;;2*12-;;/m1.01../s1.

What are the key properties of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen?

(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen has a molecular weight of 1819.43 g/mol, XLogP of 15.22, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide;(4S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 158727462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).