cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane

C28H38F3N7O3 — CID 160995981

About cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane

cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane (PubChem CID 160995981) has the molecular formula C28H38F3N7O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
• PubChem CID: 160995981
• Molecular Formula: C28H38F3N7O3
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.30
• IUPAC Name: cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
• SMILES: C.CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@@H]4C(=O)NC(C)C)n3)cc2)CC1
• InChI: InChI=1S/C27H34F3N7O3.CH4/c1-16(2)32-24(39)20-5-4-6-22(20)34-23-21(27(28,29)30)15-31-26(35-23)33-19-9-7-18(8-10-19)25(40)37-13-11-36(12-14-37)17(3)38;/h7-10,15-16,20,22H,4-6,11-14H2,1-3H3,(H,32,39)(H2,31,33,34,35);1H4/t20-,22+;/m0./s1
• InChIKey: TVGCTFIMFPXDTD-IKGOIYPNSA-N
• XLogP: 4.28
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane (CID 160995981) is cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane.

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

The canonical SMILES for cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane is C.CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@@H]4C(=O)NC(C)C)n3)cc2)CC1.

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

The InChIKey is TVGCTFIMFPXDTD-IKGOIYPNSA-N. The full InChI is InChI=1S/C27H34F3N7O3.CH4/c1-16(2)32-24(39)20-5-4-6-22(20)34-23-21(27(28,29)30)15-31-26(35-23)33-19-9-7-18(8-10-19)25(40)37-13-11-36(12-14-37)17(3)38;/h7-10,15-16,20,22H,4-6,11-14H2,1-3H3,(H,32,39)(H2,31,33,34,35);1H4/t20-,22+;/m0./s1.

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

cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane has a molecular weight of 577.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane is sourced from PubChem (CID 160995981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).