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

C24H27F3N6O2 — CID 145444098

IUPAC[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIInChI=1S/C24H27F3N6O2/c1-23(35)6-8-33(13-23)21(34)14-4-5-16-17(11-29-19(16)9-14)20-18(24(25,26)27)12-30-22(32-20)31-15-3-2-7-28-10-15/h4-5,9,11-12,15,28-29,35H,2-3,6-8,10,13H2,1H3,(H,30,31,32)/t15-,23+/m0/s1
InChIKeyOJCCNWLOIVOTIV-NPMXOYFQSA-N
MW488.51 g/mol
LogP3.40
Rot. Bonds4

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

[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (PubChem CID 145444098) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
PubChem CID145444098
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIInChI=1S/C24H27F3N6O2/c1-23(35)6-8-33(13-23)21(34)14-4-5-16-17(11-29-19(16)9-14)20-18(24(25,26)27)12-30-22(32-20)31-15-3-2-7-28-10-15/h4-5,9,11-12,15,28-29,35H,2-3,6-8,10,13H2,1H3,(H,30,31,32)/t15-,23+/m0/s1
InChIKeyOJCCNWLOIVOTIV-NPMXOYFQSA-N
XLogP3.40
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (CID 145444098) is [(3R)-3-hydroxy-3-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is C[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1.
What is the InChIKey of [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
The InChIKey is OJCCNWLOIVOTIV-NPMXOYFQSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-23(35)6-8-33(13-23)21(34)14-4-5-16-17(11-29-19(16)9-14)20-18(24(25,26)27)12-30-22(32-20)31-15-3-2-7-28-10-15/h4-5,9,11-12,15,28-29,35H,2-3,6-8,10,13H2,1H3,(H,30,31,32)/t15-,23+/m0/s1.
What are the key properties of [(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone has a molecular weight of 488.51 g/mol, XLogP of 3.40, 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-methylpyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is sourced from PubChem (CID 145444098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).