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

C19H17F3N6 — CID 166630093

IUPAC3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H17F3N6/c20-19(21,22)15-10-26-18(27-12-2-1-5-24-8-12)28-17(15)14-9-25-16-6-11(7-23)3-4-13(14)16/h3-4,6,9-10,12,24-25H,1-2,5,8H2,(H,26,27,28)/t12-/m0/s1
InChIKeyPCHKTFSWKCJOTQ-LBPRGKRZSA-N
MW386.38 g/mol
LogP3.68
Rot. Bonds3

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

3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 166630093) has the molecular formula C19H17F3N6 and a molecular weight of 386.38 g/mol. Its IUPAC name is 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
PubChem CID166630093
Molecular FormulaC19H17F3N6
Molecular Weight386.38 g/mol
Exact Mass386.15
IUPAC Name3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H17F3N6/c20-19(21,22)15-10-26-18(27-12-2-1-5-24-8-12)28-17(15)14-9-25-16-6-11(7-23)3-4-13(14)16/h3-4,6,9-10,12,24-25H,1-2,5,8H2,(H,26,27,28)/t12-/m0/s1
InChIKeyPCHKTFSWKCJOTQ-LBPRGKRZSA-N
XLogP3.68
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 166630093) is 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The InChIKey is PCHKTFSWKCJOTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F3N6/c20-19(21,22)15-10-26-18(27-12-2-1-5-24-8-12)28-17(15)14-9-25-16-6-11(7-23)3-4-13(14)16/h3-4,6,9-10,12,24-25H,1-2,5,8H2,(H,26,27,28)/t12-/m0/s1.
What are the key properties of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 386.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 166630093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).