5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C70H71F8N17O3S — CID 163643350

IUPAC5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCO[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5c(C)noc5C)ccc43)n2)C1.Cc1nocc1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(C)(F)F.Cc1nsc(-c2ccc3c(c2)CC=C3c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)n1
InChIInChI=1S/C25H26F3N5O2.C23H24F2N6O.C22H21F3N6S/c1-13-22(14(2)35-33-13)16-5-6-19-15(8-16)4-7-20(19)23-21(25(26,27)28)12-30-24(32-23)31-17-9-18(34-3)11-29-10-17;1-13-17(12-32-31-13)20-7-5-15-16(6-8-19(15)29-20)21-18(23(2,24)25)11-27-22(30-21)28-14-4-3-9-26-10-14;1-12-28-20(32-31-12)14-5-6-16-13(9-14)4-7-17(16)19-18(22(23,24)25)11-27-21(30-19)29-15-3-2-8-26-10-15/h5-8,12,17-18,29H,4,9-11H2,1-3H3,(H,30,31,32);5-7,11-12,14,26H,3-4,8-10H2,1-2H3,(H,27,28,30);5-7,9,11,15,26H,2-4,8,10H2,1H3,(H,27,29,30)/t17-,18+;14-;15-/m000/s1
InChIKeyIGEGDMOKMPUEPZ-IFYNMPCGSA-N
MW1382.50 g/mol
LogP13.12
Rot. Bonds14

About 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163643350) has the molecular formula C70H71F8N17O3S and a molecular weight of 1382.50 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163643350
Molecular FormulaC70H71F8N17O3S
Molecular Weight1382.50 g/mol
Exact Mass1381.55
IUPAC Name5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCO[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5c(C)noc5C)ccc43)n2)C1.Cc1nocc1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(C)(F)F.Cc1nsc(-c2ccc3c(c2)CC=C3c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)n1
InChIInChI=1S/C25H26F3N5O2.C23H24F2N6O.C22H21F3N6S/c1-13-22(14(2)35-33-13)16-5-6-19-15(8-16)4-7-20(19)23-21(25(26,27)28)12-30-24(32-23)31-17-9-18(34-3)11-29-10-17;1-13-17(12-32-31-13)20-7-5-15-16(6-8-19(15)29-20)21-18(23(2,24)25)11-27-22(30-21)28-14-4-3-9-26-10-14;1-12-28-20(32-31-12)14-5-6-16-13(9-14)4-7-17(16)19-18(22(23,24)25)11-27-21(30-19)29-15-3-2-8-26-10-15/h5-8,12,17-18,29H,4,9-11H2,1-3H3,(H,30,31,32);5-7,11-12,14,26H,3-4,8-10H2,1-2H3,(H,27,28,30);5-7,9,11,15,26H,2-4,8,10H2,1H3,(H,27,29,30)/t17-,18+;14-;15-/m000/s1
InChIKeyIGEGDMOKMPUEPZ-IFYNMPCGSA-N
XLogP13.12
TPSA249.48 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001382.50
LogP ≤ 513.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163643350) is 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CO[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(-c5c(C)noc5C)ccc43)n2)C1.Cc1nocc1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(C)(F)F.Cc1nsc(-c2ccc3c(c2)CC=C3c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)n1.
What is the InChIKey of 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IGEGDMOKMPUEPZ-IFYNMPCGSA-N. The full InChI is InChI=1S/C25H26F3N5O2.C23H24F2N6O.C22H21F3N6S/c1-13-22(14(2)35-33-13)16-5-6-19-15(8-16)4-7-20(19)23-21(25(26,27)28)12-30-24(32-23)31-17-9-18(34-3)11-29-10-17;1-13-17(12-32-31-13)20-7-5-15-16(6-8-19(15)29-20)21-18(23(2,24)25)11-27-22(30-21)28-14-4-3-9-26-10-14;1-12-28-20(32-31-12)14-5-6-16-13(9-14)4-7-17(16)19-18(22(23,24)25)11-27-21(30-19)29-15-3-2-8-26-10-15/h5-8,12,17-18,29H,4,9-11H2,1-3H3,(H,30,31,32);5-7,11-12,14,26H,3-4,8-10H2,1-2H3,(H,27,28,30);5-7,9,11,15,26H,2-4,8,10H2,1H3,(H,27,29,30)/t17-,18+;14-;15-/m000/s1.
What are the key properties of 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1382.50 g/mol, XLogP of 13.12, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163643350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).