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

C24H22F3N7 — CID 142751755

IUPAC1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile
SMILESCn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1C#N
InChIInChI=1S/C24H22F3N7/c1-34-13-15(7-17(34)9-28)14-4-5-18-19(11-30-21(18)8-14)22-20(24(25,26)27)12-31-23(33-22)32-16-3-2-6-29-10-16/h4-5,7-8,11-13,16,29-30H,2-3,6,10H2,1H3,(H,31,32,33)/t16-/m0/s1
InChIKeyQOFPGIURZHAJIH-INIZCTEOSA-N
MW465.48 g/mol
LogP4.68
Rot. Bonds4

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

1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile (PubChem CID 142751755) has the molecular formula C24H22F3N7 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile
PubChem CID142751755
Molecular FormulaC24H22F3N7
Molecular Weight465.48 g/mol
Exact Mass465.19
IUPAC Name1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile
SMILESCn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1C#N
InChIInChI=1S/C24H22F3N7/c1-34-13-15(7-17(34)9-28)14-4-5-18-19(11-30-21(18)8-14)22-20(24(25,26)27)12-31-23(33-22)32-16-3-2-6-29-10-16/h4-5,7-8,11-13,16,29-30H,2-3,6,10H2,1H3,(H,31,32,33)/t16-/m0/s1
InChIKeyQOFPGIURZHAJIH-INIZCTEOSA-N
XLogP4.68
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile (CID 142751755) is 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile is Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1C#N.
What is the InChIKey of 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile?
The InChIKey is QOFPGIURZHAJIH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22F3N7/c1-34-13-15(7-17(34)9-28)14-4-5-18-19(11-30-21(18)8-14)22-20(24(25,26)27)12-31-23(33-22)32-16-3-2-6-29-10-16/h4-5,7-8,11-13,16,29-30H,2-3,6,10H2,1H3,(H,31,32,33)/t16-/m0/s1.
What are the key properties of 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile?
1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile has a molecular weight of 465.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 142751755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).