(2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one

C69H81F14N17O7S — CID 157147695

About (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one

(2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one (PubChem CID 157147695) has the molecular formula C69H81F14N17O7S and a molecular weight of 1558.56 g/mol. Its IUPAC name is (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one.

Molecular Properties

• Compound Name: (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one
• PubChem CID: 157147695
• Molecular Formula: C69H81F14N17O7S
• Molecular Weight: 1558.56 g/mol
• Exact Mass: 1557.60
• IUPAC Name: (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one
• SMILES: CC(C)(Nc1ccnc(-c2ccc(O)cc2)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2ccc(=O)[nH]c2)ncc1F)C(=O)NCC(F)(F)F.COc1ccc(-c2nccc(N[C@@H](C(=O)CCC(F)(F)F)C(C)C)n2)cc1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2ccc3ncsc3c2)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H22F3N3O2.C18H15F4N5OS.C16H17F4N5O2.C16H17F3N4O2.5H2/c1-12(2)17(15(26)8-10-19(20,21)22)24-16-9-11-23-18(25-16)13-4-6-14(27-3)7-5-13;19-11-7-23-15(10-3-4-12-14(6-10)29-9-25-12)26-16(11)27-5-1-2-13(27)17(28)24-8-18(20,21)22;1-8(2)12(15(27)23-7-16(18,19)20)24-14-10(17)6-22-13(25-14)9-3-4-11(26)21-5-9;1-15(2,14(25)21-9-16(17,18)19)23-12-7-8-20-13(22-12)10-3-5-11(24)6-4-10;;;;;/h4-7,9,11-12,17H,8,10H2,1-3H3,(H,23,24,25);3-4,6-7,9,13H,1-2,5,8H2,(H,24,28);3-6,8,12H,7H2,1-2H3,(H,21,26)(H,23,27)(H,22,24,25);3-8,24H,9H2,1-2H3,(H,21,25)(H,20,22,23);5*1H/t17-;13-;12-;;;;;;/m111....../s1
• InChIKey: AKWVWOFWSTVKEN-RDUBSYFWSA-N
• XLogP: 14.07
• TPSA: 322.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1558.56
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?

The IUPAC name of (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one (CID 157147695) is (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one.

What is the SMILES notation for (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?

The canonical SMILES for (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one is CC(C)(Nc1ccnc(-c2ccc(O)cc2)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2ccc(=O)[nH]c2)ncc1F)C(=O)NCC(F)(F)F.COc1ccc(-c2nccc(N[C@@H](C(=O)CCC(F)(F)F)C(C)C)n2)cc1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2ccc3ncsc3c2)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?

The InChIKey is AKWVWOFWSTVKEN-RDUBSYFWSA-N. The full InChI is InChI=1S/C19H22F3N3O2.C18H15F4N5OS.C16H17F4N5O2.C16H17F3N4O2.5H2/c1-12(2)17(15(26)8-10-19(20,21)22)24-16-9-11-23-18(25-16)13-4-6-14(27-3)7-5-13;19-11-7-23-15(10-3-4-12-14(6-10)29-9-25-12)26-16(11)27-5-1-2-13(27)17(28)24-8-18(20,21)22;1-8(2)12(15(27)23-7-16(18,19)20)24-14-10(17)6-22-13(25-14)9-3-4-11(26)21-5-9;1-15(2,14(25)21-9-16(17,18)19)23-12-7-8-20-13(22-12)10-3-5-11(24)6-4-10;;;;;/h4-7,9,11-12,17H,8,10H2,1-3H3,(H,23,24,25);3-4,6-7,9,13H,1-2,5,8H2,(H,24,28);3-6,8,12H,7H2,1-2H3,(H,21,26)(H,23,27)(H,22,24,25);3-8,24H,9H2,1-2H3,(H,21,25)(H,20,22,23);5*1H/t17-;13-;12-;;;;;;/m111....../s1.

What are the key properties of (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?

(2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one has a molecular weight of 1558.56 g/mol, XLogP of 14.07, 23 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(4-hydroxyphenyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one is sourced from PubChem (CID 157147695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).