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

C32H38F3N7O2 — CID 58464710

IUPACtrans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(C[C@@H]5CCC[C@@H]5C(=O)NC(C)C)n4)cc3)CC2)n1
InChIInChI=1S/C32H38F3N7O2/c1-20(2)37-29(43)25-8-5-7-23(25)18-27-26(32(33,34)35)19-36-31(40-27)39-24-12-10-22(11-13-24)30(44)42-16-14-41(15-17-42)28-9-4-6-21(3)38-28/h4,6,9-13,19-20,23,25H,5,7-8,14-18H2,1-3H3,(H,37,43)(H,36,39,40)/t23-,25-/m0/s1
InChIKeyYLJZQJYRKJCDFL-ZCYQVOJMSA-N
MW609.70 g/mol
LogP5.39
Rot. Bonds8

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

trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464710) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464710
Molecular FormulaC32H38F3N7O2
Molecular Weight609.70 g/mol
Exact Mass609.30
IUPAC Nametrans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(C[C@@H]5CCC[C@@H]5C(=O)NC(C)C)n4)cc3)CC2)n1
InChIInChI=1S/C32H38F3N7O2/c1-20(2)37-29(43)25-8-5-7-23(25)18-27-26(32(33,34)35)19-36-31(40-27)39-24-12-10-22(11-13-24)30(44)42-16-14-41(15-17-42)28-9-4-6-21(3)38-28/h4,6,9-13,19-20,23,25H,5,7-8,14-18H2,1-3H3,(H,37,43)(H,36,39,40)/t23-,25-/m0/s1
InChIKeyYLJZQJYRKJCDFL-ZCYQVOJMSA-N
XLogP5.39
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464710) is trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is Cc1cccc(N2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(C[C@@H]5CCC[C@@H]5C(=O)NC(C)C)n4)cc3)CC2)n1.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is YLJZQJYRKJCDFL-ZCYQVOJMSA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-20(2)37-29(43)25-8-5-7-23(25)18-27-26(32(33,34)35)19-36-31(40-27)39-24-12-10-22(11-13-24)30(44)42-16-14-41(15-17-42)28-9-4-6-21(3)38-28/h4,6,9-13,19-20,23,25H,5,7-8,14-18H2,1-3H3,(H,37,43)(H,36,39,40)/t23-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 609.70 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).