trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

C32H44F3N7O2 — CID 58464636

IUPACtrans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H44F3N7O2/c1-22(2)37-29(43)26-7-5-6-24(26)20-28-27(32(33,34)35)21-36-31(39-28)38-25-10-8-23(9-11-25)30(44)42-18-16-41(17-19-42)15-14-40-12-3-4-13-40/h8-11,21-22,24,26H,3-7,12-20H2,1-2H3,(H,37,43)(H,36,38,39)/t24-,26-/m0/s1
InChIKeyYNZPXMXCHYHWNQ-AHWVRZQESA-N
MW615.75 g/mol
LogP4.58
Rot. Bonds10

About trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464636) has the molecular formula C32H44F3N7O2 and a molecular weight of 615.75 g/mol. Its IUPAC name is trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464636
Molecular FormulaC32H44F3N7O2
Molecular Weight615.75 g/mol
Exact Mass615.35
IUPAC Nametrans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H44F3N7O2/c1-22(2)37-29(43)26-7-5-6-24(26)20-28-27(32(33,34)35)21-36-31(39-28)38-25-10-8-23(9-11-25)30(44)42-18-16-41(17-19-42)15-14-40-12-3-4-13-40/h8-11,21-22,24,26H,3-7,12-20H2,1-2H3,(H,37,43)(H,36,38,39)/t24-,26-/m0/s1
InChIKeyYNZPXMXCHYHWNQ-AHWVRZQESA-N
XLogP4.58
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 16113377
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CID 16118739
2-(2-aminopyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585147
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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2-(2-aminopyrimidin-4-yl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585193
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CID 23585200
2-(2-aminopyrimidin-4-yl)-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585248
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464636) is trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is YNZPXMXCHYHWNQ-AHWVRZQESA-N. The full InChI is InChI=1S/C32H44F3N7O2/c1-22(2)37-29(43)26-7-5-6-24(26)20-28-27(32(33,34)35)21-36-31(39-28)38-25-10-8-23(9-11-25)30(44)42-18-16-41(17-19-42)15-14-40-12-3-4-13-40/h8-11,21-22,24,26H,3-7,12-20H2,1-2H3,(H,37,43)(H,36,38,39)/t24-,26-/m0/s1.
What are the key properties of trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 615.75 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).