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

C25H21F3N6O — CID 162665549

IUPAC2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1O
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)20-13-32-24(33-17-2-1-7-30-11-17)34-23(20)19-12-31-21-9-15(3-5-18(19)21)14-4-6-22(35)16(8-14)10-29/h3-6,8-9,12-13,17,30-31,35H,1-2,7,11H2,(H,32,33,34)/t17-/m0/s1
InChIKeyRQJCTXCBKQJXOV-KRWDZBQOSA-N
MW478.48 g/mol
LogP5.05
Rot. Bonds4

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

2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile (PubChem CID 162665549) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile
PubChem CID162665549
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1O
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)20-13-32-24(33-17-2-1-7-30-11-17)34-23(20)19-12-31-21-9-15(3-5-18(19)21)14-4-6-22(35)16(8-14)10-29/h3-6,8-9,12-13,17,30-31,35H,1-2,7,11H2,(H,32,33,34)/t17-/m0/s1
InChIKeyRQJCTXCBKQJXOV-KRWDZBQOSA-N
XLogP5.05
TPSA109.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile (CID 162665549) is 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile is N#Cc1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile?
The InChIKey is RQJCTXCBKQJXOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21F3N6O/c26-25(27,28)20-13-32-24(33-17-2-1-7-30-11-17)34-23(20)19-12-31-21-9-15(3-5-18(19)21)14-4-6-22(35)16(8-14)10-29/h3-6,8-9,12-13,17,30-31,35H,1-2,7,11H2,(H,32,33,34)/t17-/m0/s1.
What are the key properties of 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile?
2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile has a molecular weight of 478.48 g/mol, XLogP of 5.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile is sourced from PubChem (CID 162665549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).