[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone

C24H24F6N6O2 — CID 142751790

IUPAC[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
SMILESO=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C24H24F6N6O2/c25-23(26,27)17-11-33-21(34-14-2-1-6-31-9-14)35-19(17)16-10-32-18-8-13(3-4-15(16)18)20(37)36-7-5-22(38,12-36)24(28,29)30/h3-4,8,10-11,14,31-32,38H,1-2,5-7,9,12H2,(H,33,34,35)/t14-,22+/m0/s1
InChIKeyDGAHHZJXLPZBGT-RCDICMHDSA-N
MW542.48 g/mol
LogP3.95
Rot. Bonds4

About [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone

[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (PubChem CID 142751790) has the molecular formula C24H24F6N6O2 and a molecular weight of 542.48 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
PubChem CID142751790
Molecular FormulaC24H24F6N6O2
Molecular Weight542.48 g/mol
Exact Mass542.19
IUPAC Name[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
SMILESO=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C24H24F6N6O2/c25-23(26,27)17-11-33-21(34-14-2-1-6-31-9-14)35-19(17)16-10-32-18-8-13(3-4-15(16)18)20(37)36-7-5-22(38,12-36)24(28,29)30/h3-4,8,10-11,14,31-32,38H,1-2,5-7,9,12H2,(H,33,34,35)/t14-,22+/m0/s1
InChIKeyDGAHHZJXLPZBGT-RCDICMHDSA-N
XLogP3.95
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-Aminopyrimidin-5-yl)-1-{[(1r)-1-cyclopropyl-2,2,2-trifluoroethyl]amino}-5h-pyrido[4,3-b]indole-4-carboxamide
CID 42622934
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106038
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
3-(1h-Indol-3-Yl)-4-[2-(4-Oxopiperidin-1-Yl)-5-(Trifluoromethyl)pyrimidin-4-Yl]-1h-Pyrrole-2,5-Dione
CID 49817363
(S)-4-(7-Acrylamido-4-amino-6-methylene-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-5-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 145976007
4-[8-amino-3-[(3R,6S)-1-(2-hydroxy-2-methylpropanoyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162655345
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidine-1-carbonyl]indole-1-carboxamide
CID 10625893
(S)-N-(3-(2-hydroxyethylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187801
7-(6-aminopyridin-3-yl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42636018
1H-indol-6-yl-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]methanone
CID 44523980
3-((4-(1-Isopropyl-1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl)amino)-4-methylbenzamide
CID 45279469

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
The IUPAC name of [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (CID 142751790) is [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1.
What is the InChIKey of [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
The InChIKey is DGAHHZJXLPZBGT-RCDICMHDSA-N. The full InChI is InChI=1S/C24H24F6N6O2/c25-23(26,27)17-11-33-21(34-14-2-1-6-31-9-14)35-19(17)16-10-32-18-8-13(3-4-15(16)18)20(37)36-7-5-22(38,12-36)24(28,29)30/h3-4,8,10-11,14,31-32,38H,1-2,5-7,9,12H2,(H,33,34,35)/t14-,22+/m0/s1.
What are the key properties of [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone has a molecular weight of 542.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is sourced from PubChem (CID 142751790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).