N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C25H32N4O3 — CID 162362434

IUPACN-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(C3=CCOCC3)cc2)CC1
InChIInChI=1S/C25H32N4O3/c1-17-3-5-20(6-4-17)23(28-24(30)22-11-14-26-29(22)2)25(31)27-21-9-7-18(8-10-21)19-12-15-32-16-13-19/h7-12,14,17,20,23H,3-6,13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t17?,20?,23-/m0/s1
InChIKeySAXYXOMTTHRWPD-MLFGXNJISA-N
MW436.56 g/mol
LogP3.79
Rot. Bonds6

About N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362434) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID162362434
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(C3=CCOCC3)cc2)CC1
InChIInChI=1S/C25H32N4O3/c1-17-3-5-20(6-4-17)23(28-24(30)22-11-14-26-29(22)2)25(31)27-21-9-7-18(8-10-21)19-12-15-32-16-13-19/h7-12,14,17,20,23H,3-6,13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t17?,20?,23-/m0/s1
InChIKeySAXYXOMTTHRWPD-MLFGXNJISA-N
XLogP3.79
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-methylpyrazole-5-carboxamide
CID 168846675
N-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175462759
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275751
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425307
N-[1-cyclohexyl-2-[4-[3-(1-hydroxyethyl)-5-methyl-1H-pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175152370
CID 175787079
CID 175787079
N-[(1S)-2-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 166889154
N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677283
(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154618444

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 162362434) is N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C)C(=O)Nc2ccc(C3=CCOCC3)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is SAXYXOMTTHRWPD-MLFGXNJISA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17-3-5-20(6-4-17)23(28-24(30)22-11-14-26-29(22)2)25(31)27-21-9-7-18(8-10-21)19-12-15-32-16-13-19/h7-12,14,17,20,23H,3-6,13,15-16H2,1-2H3,(H,27,31)(H,28,30)/t17?,20?,23-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.79, 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-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).