N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C27H34N6O2 — CID 156779174

IUPACN-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CCC2)C2CCC2)cc1
InChIInChI=1S/C27H34N6O2/c1-16-23(17(2)32-31-16)20-10-12-21(13-11-20)29-27(35)25(30-26(34)22-14-15-28-33(22)3)24(18-6-4-7-18)19-8-5-9-19/h10-15,18-19,24-25H,4-9H2,1-3H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1
InChIKeyFUBBZVWBTSUUCT-VWLOTQADSA-N
MW474.61 g/mol
LogP4.38
Rot. Bonds8

About N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779174) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID156779174
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CCC2)C2CCC2)cc1
InChIInChI=1S/C27H34N6O2/c1-16-23(17(2)32-31-16)20-10-12-21(13-11-20)29-27(35)25(30-26(34)22-14-15-28-33(22)3)24(18-6-4-7-18)19-8-5-9-19/h10-15,18-19,24-25H,4-9H2,1-3H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1
InChIKeyFUBBZVWBTSUUCT-VWLOTQADSA-N
XLogP4.38
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 156779174) is N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CCC2)C2CCC2)cc1.
What is the InChIKey of N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is FUBBZVWBTSUUCT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-16-23(17(2)32-31-16)20-10-12-21(13-11-20)29-27(35)25(30-26(34)22-14-15-28-33(22)3)24(18-6-4-7-18)19-8-5-9-19/h10-15,18-19,24-25H,4-9H2,1-3H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1.
What are the key properties of N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).