N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide

C28H32F3N5O2 — CID 164514367

IUPACN-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)ccnc2C)cc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N5O2/c1-4-36-23(14-16-33-36)26(37)35-25(20-5-9-21(10-6-20)28(29,30)31)27(38)34-22-11-7-19(8-12-22)24-17(2)13-15-32-18(24)3/h7-8,11-16,20-21,25H,4-6,9-10H2,1-3H3,(H,34,38)(H,35,37)/t20?,21?,25-/m0/s1
InChIKeyICOSWMQCGHKQQO-BAWHURIHSA-N
MW527.59 g/mol
LogP5.69
Rot. Bonds7

About N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 164514367) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID164514367
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC NameN-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)ccnc2C)cc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N5O2/c1-4-36-23(14-16-33-36)26(37)35-25(20-5-9-21(10-6-20)28(29,30)31)27(38)34-22-11-7-19(8-12-22)24-17(2)13-15-32-18(24)3/h7-8,11-16,20-21,25H,4-6,9-10H2,1-3H3,(H,34,38)(H,35,37)/t20?,21?,25-/m0/s1
InChIKeyICOSWMQCGHKQQO-BAWHURIHSA-N
XLogP5.69
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide (CID 164514367) is N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)ccnc2C)cc1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is ICOSWMQCGHKQQO-BAWHURIHSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-4-36-23(14-16-33-36)26(37)35-25(20-5-9-21(10-6-20)28(29,30)31)27(38)34-22-11-7-19(8-12-22)24-17(2)13-15-32-18(24)3/h7-8,11-16,20-21,25H,4-6,9-10H2,1-3H3,(H,34,38)(H,35,37)/t20?,21?,25-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 164514367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).