N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H28FN5O2 — CID 164514370

IUPACN-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccnc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CC=C(F)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-16-12-14-28-17(2)23(16)18-6-10-21(11-7-18)30-26(34)24(19-4-8-20(27)9-5-19)31-25(33)22-13-15-29-32(22)3/h6-8,10-15,19,24H,4-5,9H2,1-3H3,(H,30,34)(H,31,33)/t19-,24+/m1/s1
InChIKeyHVKPZYNFJASKKA-DVECYGJZSA-N
MW461.54 g/mol
LogP4.49
Rot. Bonds6

About N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514370) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514370
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC NameN-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1ccnc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CC=C(F)CC2)cc1
InChIInChI=1S/C26H28FN5O2/c1-16-12-14-28-17(2)23(16)18-6-10-21(11-7-18)30-26(34)24(19-4-8-20(27)9-5-19)31-25(33)22-13-15-29-32(22)3/h6-8,10-15,19,24H,4-5,9H2,1-3H3,(H,30,34)(H,31,33)/t19-,24+/m1/s1
InChIKeyHVKPZYNFJASKKA-DVECYGJZSA-N
XLogP4.49
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

Safimaltib
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N-(4-((3-(prop-2-enoylamino)benzoyl)amino)phenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 131704492
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848
IL-17 modulator 4
CID 153616520
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
N-methyl-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660644

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514370) is N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1ccnc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CC=C(F)CC2)cc1.
What is the InChIKey of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is HVKPZYNFJASKKA-DVECYGJZSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-16-12-14-28-17(2)23(16)18-6-10-21(11-7-18)30-26(34)24(19-4-8-20(27)9-5-19)31-25(33)22-13-15-29-32(22)3/h6-8,10-15,19,24H,4-5,9H2,1-3H3,(H,30,34)(H,31,33)/t19-,24+/m1/s1.
What are the key properties of N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.49, 6 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]-1-[(1S)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).