cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C31H37F3N8O2 — CID 58809928

About cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58809928) has the molecular formula C31H37F3N8O2 and a molecular weight of 610.69 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 58809928
• Molecular Formula: C31H37F3N8O2
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.30
• IUPAC Name: cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
• SMILES: Cc1cccc(N2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(N[C@@H]5CCC[C@@H]5C(=O)NC(C)C)n4)cc3)CC2)n1
• InChI: InChI=1S/C31H37F3N8O2/c1-19(2)36-28(43)23-7-5-8-25(23)39-27-24(31(32,33)34)18-35-30(40-27)38-22-12-10-21(11-13-22)29(44)42-16-14-41(15-17-42)26-9-4-6-20(3)37-26/h4,6,9-13,18-19,23,25H,5,7-8,14-17H2,1-3H3,(H,36,43)(H2,35,38,39,40)/t23-,25+/m0/s1
• InChIKey: GOTHAUONKIKZCW-UKILVPOCSA-N
• XLogP: 5.01
• TPSA: 115.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58809928) is cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is Cc1cccc(N2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(N[C@@H]5CCC[C@@H]5C(=O)NC(C)C)n4)cc3)CC2)n1.

What is the InChIKey of cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is GOTHAUONKIKZCW-UKILVPOCSA-N. The full InChI is InChI=1S/C31H37F3N8O2/c1-19(2)36-28(43)23-7-5-8-25(23)39-27-24(31(32,33)34)18-35-30(40-27)38-22-12-10-21(11-13-22)29(44)42-16-14-41(15-17-42)26-9-4-6-20(3)37-26/h4,6,9-13,18-19,23,25H,5,7-8,14-17H2,1-3H3,(H,36,43)(H2,35,38,39,40)/t23-,25+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?

cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58809928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).