N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C26H28F3N5O2 — CID 170425392

IUPACN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)ccnc2C)cc1)C1CCCC1
InChIInChI=1S/C26H28F3N5O2/c1-3-34-21(13-15-31-34)24(35)33-23(18-6-4-5-7-18)25(36)32-19-10-8-17(9-11-19)22-16(2)30-14-12-20(22)26(27,28)29/h8-15,18,23H,3-7H2,1-2H3,(H,32,36)(H,33,35)/t23-/m0/s1
InChIKeyQVLVWPGIOHZONS-QHCPKHFHSA-N
MW499.54 g/mol
LogP5.22
Rot. Bonds7

About N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170425392) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID170425392
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC NameN-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)ccnc2C)cc1)C1CCCC1
InChIInChI=1S/C26H28F3N5O2/c1-3-34-21(13-15-31-34)24(35)33-23(18-6-4-5-7-18)25(36)32-19-10-8-17(9-11-19)22-16(2)30-14-12-20(22)26(27,28)29/h8-15,18,23H,3-7H2,1-2H3,(H,32,36)(H,33,35)/t23-/m0/s1
InChIKeyQVLVWPGIOHZONS-QHCPKHFHSA-N
XLogP5.22
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
CID 175462719
N-[(1R)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514380
N-[1-cycloheptyl-2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362258
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyltriazol-4-yl)-2-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362456
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[(1S)-2-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362475
N-[(1S)-2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-cycloheptyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362487
N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide
CID 177146963
methyl (2S)-2-cycloheptyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetate
CID 170982661
N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 175963882

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 170425392) is N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)ccnc2C)cc1)C1CCCC1.
What is the InChIKey of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is QVLVWPGIOHZONS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-3-34-21(13-15-31-34)24(35)33-23(18-6-4-5-7-18)25(36)32-19-10-8-17(9-11-19)22-16(2)30-14-12-20(22)26(27,28)29/h8-15,18,23H,3-7H2,1-2H3,(H,32,36)(H,33,35)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170425392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).