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

C31H40F3N7O4 — CID 58464683

IUPACtrans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H40F3N7O4/c1-20(2)36-27(42)24-5-3-4-22(24)18-26-25(31(32,33)34)19-35-29(38-26)37-23-8-6-21(7-9-23)28(43)39-10-12-40(13-11-39)30(44)41-14-16-45-17-15-41/h6-9,19-20,22,24H,3-5,10-18H2,1-2H3,(H,36,42)(H,35,37,38)/t22-,24-/m0/s1
InChIKeyMJJGEFZNADVKSW-UPVQGACJSA-N
MW631.70 g/mol
LogP3.93
Rot. Bonds7

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

trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464683) has the molecular formula C31H40F3N7O4 and a molecular weight of 631.70 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464683
Molecular FormulaC31H40F3N7O4
Molecular Weight631.70 g/mol
Exact Mass631.31
IUPAC Nametrans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H40F3N7O4/c1-20(2)36-27(42)24-5-3-4-22(24)18-26-25(31(32,33)34)19-35-29(38-26)37-23-8-6-21(7-9-23)28(43)39-10-12-40(13-11-39)30(44)41-14-16-45-17-15-41/h6-9,19-20,22,24H,3-5,10-18H2,1-2H3,(H,36,42)(H,35,37,38)/t22-,24-/m0/s1
InChIKeyMJJGEFZNADVKSW-UPVQGACJSA-N
XLogP3.93
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.70
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Momelotinib
CID 25062766
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
CID 11511524
Aminopyrimidine amide, 13e
CID 16118605
Aminopyrimidine amide, 13c
CID 16118609
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methylpiperidin-4-yl)benzamide
CID 25253525
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
N-[4-methyl-3-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 78325057
Preparation of n-(cyanomethyl)-4-(5-methyl-2-((4-(4-morpholinopiperidin-1-yl)phenyl)amino)pyrimidin-4-yl)benzamide
CID 117858546
4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118043323
2-(2,6-Difluorophenyl)-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341389

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464683) is trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)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-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is MJJGEFZNADVKSW-UPVQGACJSA-N. The full InChI is InChI=1S/C31H40F3N7O4/c1-20(2)36-27(42)24-5-3-4-22(24)18-26-25(31(32,33)34)19-35-29(38-26)37-23-8-6-21(7-9-23)28(43)39-10-12-40(13-11-39)30(44)41-14-16-45-17-15-41/h6-9,19-20,22,24H,3-5,10-18H2,1-2H3,(H,36,42)(H,35,37,38)/t22-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 631.70 g/mol, XLogP of 3.93, 7 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-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).