4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C72H74F9N17O3 — CID 163751868

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNCC(C)(C)C2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(c1)CN=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C26H28F3N5O.2C23H23F3N6O/c1-14-22(15(2)35-34-14)17-6-7-19-16(9-17)5-8-20(19)23-21(26(27,28)29)12-31-24(33-23)32-18-10-25(3,4)13-30-11-18;1-12-20(13(2)33-32-12)19-8-5-15-16(6-7-18(15)30-19)21-17(23(24,25)26)11-28-22(31-21)29-14-4-3-9-27-10-14;1-12-19(13(2)33-32-12)14-5-6-17-15(8-14)9-28-20(17)21-18(23(24,25)26)11-29-22(31-21)30-16-4-3-7-27-10-16/h6-9,12,18,30H,5,10-11,13H2,1-4H3,(H,31,32,33);5-6,8,11,14,27H,3-4,7,9-10H2,1-2H3,(H,28,29,31);5-6,8,11,16,27H,3-4,7,9-10H2,1-2H3,(H,29,30,31)/t18-;14-;16-/m000/s1
InChIKeyLQQUIRACGALAQW-AAFWGVQUSA-N
MW1396.48 g/mol
LogP14.15
Rot. Bonds12

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

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163751868) has the molecular formula C72H74F9N17O3 and a molecular weight of 1396.48 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163751868
Molecular FormulaC72H74F9N17O3
Molecular Weight1396.48 g/mol
Exact Mass1395.60
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNCC(C)(C)C2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(c1)CN=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C26H28F3N5O.2C23H23F3N6O/c1-14-22(15(2)35-34-14)17-6-7-19-16(9-17)5-8-20(19)23-21(26(27,28)29)12-31-24(33-23)32-18-10-25(3,4)13-30-11-18;1-12-20(13(2)33-32-12)19-8-5-15-16(6-7-18(15)30-19)21-17(23(24,25)26)11-28-22(31-21)29-14-4-3-9-27-10-14;1-12-19(13(2)33-32-12)14-5-6-17-15(8-14)9-28-20(17)21-18(23(24,25)26)11-29-22(31-21)30-16-4-3-7-27-10-16/h6-9,12,18,30H,5,10-11,13H2,1-4H3,(H,31,32,33);5-6,8,11,14,27H,3-4,7,9-10H2,1-2H3,(H,28,29,31);5-6,8,11,16,27H,3-4,7,9-10H2,1-2H3,(H,29,30,31)/t18-;14-;16-/m000/s1
InChIKeyLQQUIRACGALAQW-AAFWGVQUSA-N
XLogP14.15
TPSA252.86 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001396.48
LogP ≤ 514.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-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 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163751868) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNCC(C)(C)C2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(c1)CN=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CC=C2c1nc(N[C@H]2CCCNC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LQQUIRACGALAQW-AAFWGVQUSA-N. The full InChI is InChI=1S/C26H28F3N5O.2C23H23F3N6O/c1-14-22(15(2)35-34-14)17-6-7-19-16(9-17)5-8-20(19)23-21(26(27,28)29)12-31-24(33-23)32-18-10-25(3,4)13-30-11-18;1-12-20(13(2)33-32-12)19-8-5-15-16(6-7-18(15)30-19)21-17(23(24,25)26)11-28-22(31-21)29-14-4-3-9-27-10-14;1-12-19(13(2)33-32-12)14-5-6-17-15(8-14)9-28-20(17)21-18(23(24,25)26)11-29-22(31-21)30-16-4-3-7-27-10-16/h6-9,12,18,30H,5,10-11,13H2,1-4H3,(H,31,32,33);5-6,8,11,14,27H,3-4,7,9-10H2,1-2H3,(H,28,29,31);5-6,8,11,16,27H,3-4,7,9-10H2,1-2H3,(H,29,30,31)/t18-;14-;16-/m000/s1.
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1396.48 g/mol, XLogP of 14.15, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-isoindol-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163751868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).