N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide

C21H21F2N5O3 — CID 146599170

IUPACN-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESCc1cc(-c2nc(C(=O)Nc3cn(C4CCC(C=O)CC4)nc3C(F)F)co2)ccn1
InChIInChI=1S/C21H21F2N5O3/c1-12-8-14(6-7-24-12)21-26-17(11-31-21)20(30)25-16-9-28(27-18(16)19(22)23)15-4-2-13(10-29)3-5-15/h6-11,13,15,19H,2-5H2,1H3,(H,25,30)
InChIKeyVANAUTUMZQHFPK-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.36
Rot. Bonds6

About N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide

N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide (PubChem CID 146599170) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
PubChem CID146599170
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC NameN-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESCc1cc(-c2nc(C(=O)Nc3cn(C4CCC(C=O)CC4)nc3C(F)F)co2)ccn1
InChIInChI=1S/C21H21F2N5O3/c1-12-8-14(6-7-24-12)21-26-17(11-31-21)20(30)25-16-9-28(27-18(16)19(22)23)15-4-2-13(10-29)3-5-15/h6-11,13,15,19H,2-5H2,1H3,(H,25,30)
InChIKeyVANAUTUMZQHFPK-UHFFFAOYSA-N
XLogP4.36
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-[[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate;N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 161187879
N-[1-cyclohexyl-3-(methylcarbamoyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;ethane
CID 158415687
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138727494
N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 170240031
N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;ethane
CID 161237860
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 146599763
tert-butyl N-[4-[4-[[1-[4-(aminomethyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
CID 146598464
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 146599609
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-(6-methyl-3-pyridinyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138727770
ethyl 4-[3-(difluoromethyl)-4-[[2-[2-[[2-(methoxymethyl)cyclopropyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 166800748
N-[6-(cyclohexylamino)-2-methylindazol-5-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 144883766
6-amino-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-1,5-naphthyridine-4-carboxamide
CID 162464942

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide (CID 146599170) is N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide is Cc1cc(-c2nc(C(=O)Nc3cn(C4CCC(C=O)CC4)nc3C(F)F)co2)ccn1.
What is the InChIKey of N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VANAUTUMZQHFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-12-8-14(6-7-24-12)21-26-17(11-31-21)20(30)25-16-9-28(27-18(16)19(22)23)15-4-2-13(10-29)3-5-15/h6-11,13,15,19H,2-5H2,1H3,(H,25,30).
What are the key properties of N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 146599170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).