2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

C19H16F3N5O — CID 164899886

IUPAC2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2cc(-c3nc(NC4CCOCC4)ncc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)14-10-24-18(25-13-3-5-28-6-4-13)27-17(14)16-8-12-2-1-11(9-23)7-15(12)26-16/h1-2,7-8,10,13,26H,3-6H2,(H,24,25,27)
InChIKeyWKMSHXNHFKXYRO-UHFFFAOYSA-N
MW387.37 g/mol
LogP4.11
Rot. Bonds3

About 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 164899886) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
PubChem CID164899886
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2cc(-c3nc(NC4CCOCC4)ncc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C19H16F3N5O/c20-19(21,22)14-10-24-18(25-13-3-5-28-6-4-13)27-17(14)16-8-12-2-1-11(9-23)7-15(12)26-16/h1-2,7-8,10,13,26H,3-6H2,(H,24,25,27)
InChIKeyWKMSHXNHFKXYRO-UHFFFAOYSA-N
XLogP4.11
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 142751806
3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 139336017
3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 142624293
N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 171102419
2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167370979
4-(oxan-4-ylamino)benzonitrile
CID 43608433
2-[2-[4-(3,5-dimethylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1-benzofuran-6-carbonitrile
CID 134143846
4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 167142621
3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile
CID 142408793
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
formic acid;4-[6-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317466
4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 90706654

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 164899886) is 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is N#Cc1ccc2cc(-c3nc(NC4CCOCC4)ncc3C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The InChIKey is WKMSHXNHFKXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c20-19(21,22)14-10-24-18(25-13-3-5-28-6-4-13)27-17(14)16-8-12-2-1-11(9-23)7-15(12)26-16/h1-2,7-8,10,13,26H,3-6H2,(H,24,25,27).
What are the key properties of 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 387.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 164899886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).