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

C20H19F3N6O2S — CID 145444136

IUPAC7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESCS(=O)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H19F3N6O2S/c1-32(30,31)18-11(7-24)4-5-13-14(9-26-17(13)18)16-15(20(21,22)23)10-27-19(29-16)28-12-3-2-6-25-8-12/h4-5,9-10,12,25-26H,2-3,6,8H2,1H3,(H,27,28,29)/t12-/m0/s1
InChIKeyDGAWYBIEBJUVHR-LBPRGKRZSA-N
MW464.47 g/mol
LogP3.08
Rot. Bonds4

About 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 145444136) has the molecular formula C20H19F3N6O2S and a molecular weight of 464.47 g/mol. Its IUPAC name is 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
PubChem CID145444136
Molecular FormulaC20H19F3N6O2S
Molecular Weight464.47 g/mol
Exact Mass464.12
IUPAC Name7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESCS(=O)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C20H19F3N6O2S/c1-32(30,31)18-11(7-24)4-5-13-14(9-26-17(13)18)16-15(20(21,22)23)10-27-19(29-16)28-12-3-2-6-25-8-12/h4-5,9-10,12,25-26H,2-3,6,8H2,1H3,(H,27,28,29)/t12-/m0/s1
InChIKeyDGAWYBIEBJUVHR-LBPRGKRZSA-N
XLogP3.08
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 145444136) is 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is CS(=O)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The InChIKey is DGAWYBIEBJUVHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N6O2S/c1-32(30,31)18-11(7-24)4-5-13-14(9-26-17(13)18)16-15(20(21,22)23)10-27-19(29-16)28-12-3-2-6-25-8-12/h4-5,9-10,12,25-26H,2-3,6,8H2,1H3,(H,27,28,29)/t12-/m0/s1.
What are the key properties of 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 464.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 145444136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).