4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C27H29F3N8 — CID 142493195

About 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 142493195) has the molecular formula C27H29F3N8 and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 142493195
• Molecular Formula: C27H29F3N8
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.25
• IUPAC Name: 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3cc(CCC(F)(F)F)ncn3)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1
• InChI: InChI=1S/C27H29F3N8/c1-18-20(2-3-25-24(18)11-23(12-31)38(25)15-19-13-34-35-14-19)16-37-8-5-21(6-9-37)36-26-10-22(32-17-33-26)4-7-27(28,29)30/h2-3,10-11,13-14,17,21H,4-9,15-16H2,1H3,(H,34,35)(H,32,33,36)
• InChIKey: FXADRBKEGOZKIF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 98.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 142493195) is 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3cc(CCC(F)(F)F)ncn3)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1.

What is the InChIKey of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is FXADRBKEGOZKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8/c1-18-20(2-3-25-24(18)11-23(12-31)38(25)15-19-13-34-35-14-19)16-37-8-5-21(6-9-37)36-26-10-22(32-17-33-26)4-7-27(28,29)30/h2-3,10-11,13-14,17,21H,4-9,15-16H2,1H3,(H,34,35)(H,32,33,36).

What are the key properties of 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 522.58 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(3,3,3-trifluoropropyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 142493195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).