3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

C21H21F3N6 — CID 142751806

IUPAC3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESCC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C#N)ccc34)n2)CN1
InChIInChI=1S/C21H21F3N6/c1-20(2)6-5-13(9-28-20)29-19-27-11-16(21(22,23)24)18(30-19)15-10-26-17-7-12(8-25)3-4-14(15)17/h3-4,7,10-11,13,26,28H,5-6,9H2,1-2H3,(H,27,29,30)/t13-/m0/s1
InChIKeyGXRWYZUOCOQBCZ-ZDUSSCGKSA-N
MW414.44 g/mol
LogP4.46
Rot. Bonds3

About 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 142751806) has the molecular formula C21H21F3N6 and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
PubChem CID142751806
Molecular FormulaC21H21F3N6
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESCC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C#N)ccc34)n2)CN1
InChIInChI=1S/C21H21F3N6/c1-20(2)6-5-13(9-28-20)29-19-27-11-16(21(22,23)24)18(30-19)15-10-26-17-7-12(8-25)3-4-14(15)17/h3-4,7,10-11,13,26,28H,5-6,9H2,1-2H3,(H,27,29,30)/t13-/m0/s1
InChIKeyGXRWYZUOCOQBCZ-ZDUSSCGKSA-N
XLogP4.46
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(6,6-dimethylpiperidin-3-yl)-4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 167141940
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164544562
methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate
CID 169428955
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751811
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 139336017
3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102751
(6S)-7-cyclopropyl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102605
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
4-[6-(1,3-benzothiazol-6-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162670514

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 142751806) is 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C#N)ccc34)n2)CN1.
What is the InChIKey of 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The InChIKey is GXRWYZUOCOQBCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3N6/c1-20(2)6-5-13(9-28-20)29-19-27-11-16(21(22,23)24)18(30-19)15-10-26-17-7-12(8-25)3-4-14(15)17/h3-4,7,10-11,13,26,28H,5-6,9H2,1-2H3,(H,27,29,30)/t13-/m0/s1.
What are the key properties of 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 414.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 142751806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).