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

C27H35F3N6O2 — CID 58464552

IUPACtrans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-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)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H35F3N6O2/c1-17(2)32-24(37)21-6-4-5-19(21)15-23-22(27(28,29)30)16-31-26(34-23)33-20-9-7-18(8-10-20)25(38)36-13-11-35(3)12-14-36/h7-10,16-17,19,21H,4-6,11-15H2,1-3H3,(H,32,37)(H,31,33,34)/t19-,21-/m0/s1
InChIKeyDTQKMWHDCVRNCH-FPOVZHCZSA-N
MW532.61 g/mol
LogP4.11
Rot. Bonds7

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

trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58464552) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID58464552
Molecular FormulaC27H35F3N6O2
Molecular Weight532.61 g/mol
Exact Mass532.28
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-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)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C27H35F3N6O2/c1-17(2)32-24(37)21-6-4-5-19(21)15-23-22(27(28,29)30)16-31-26(34-23)33-20-9-7-18(8-10-20)25(38)36-13-11-35(3)12-14-36/h7-10,16-17,19,21H,4-6,11-15H2,1-3H3,(H,32,37)(H,31,33,34)/t19-,21-/m0/s1
InChIKeyDTQKMWHDCVRNCH-FPOVZHCZSA-N
XLogP4.11
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Defactinib
CID 25117126
Bafetinib
CID 11387605
Olorofim
CID 91885568
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
4-Pyrimidinecarboxamide,2-amino-6-(2-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 11302050
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
Type II inhibitor, 2
CID 11518032
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
(S)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-fluoro-N-(2-(3-(methylamino)piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109020

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide (CID 58464552) is trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-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-methylpiperazine-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-methylpiperazine-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)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is DTQKMWHDCVRNCH-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-17(2)32-24(37)21-6-4-5-19(21)15-23-22(27(28,29)30)16-31-26(34-23)33-20-9-7-18(8-10-20)25(38)36-13-11-35(3)12-14-36/h7-10,16-17,19,21H,4-6,11-15H2,1-3H3,(H,32,37)(H,31,33,34)/t19-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58464552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).