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

C28H36N6O2 — CID 156779202

IUPACN-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CCC1)C1CCC1
InChIInChI=1S/C28H36N6O2/c1-4-34-23(15-16-29-34)27(35)31-26(25(19-7-5-8-19)20-9-6-10-20)28(36)30-22-13-11-21(12-14-22)24-17(2)32-33-18(24)3/h11-16,19-20,25-26H,4-10H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/t26-/m0/s1
InChIKeyHGFXDHYOYZFKNY-SANMLTNESA-N
MW488.64 g/mol
LogP4.86
Rot. Bonds9

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

N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 156779202) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 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-ethylpyrazole-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-ethylpyrazole-3-carboxamide
PubChem CID156779202
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC NameN-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CCC1)C1CCC1
InChIInChI=1S/C28H36N6O2/c1-4-34-23(15-16-29-34)27(35)31-26(25(19-7-5-8-19)20-9-6-10-20)28(36)30-22-13-11-21(12-14-22)24-17(2)32-33-18(24)3/h11-16,19-20,25-26H,4-10H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/t26-/m0/s1
InChIKeyHGFXDHYOYZFKNY-SANMLTNESA-N
XLogP4.86
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.86
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-ethylpyrazole-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-ethylpyrazole-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-ethylpyrazole-3-carboxamide (CID 156779202) is N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-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-ethylpyrazole-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-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CCC1)C1CCC1.
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-ethylpyrazole-3-carboxamide?
The InChIKey is HGFXDHYOYZFKNY-SANMLTNESA-N. The full InChI is InChI=1S/C28H36N6O2/c1-4-34-23(15-16-29-34)27(35)31-26(25(19-7-5-8-19)20-9-6-10-20)28(36)30-22-13-11-21(12-14-22)24-17(2)32-33-18(24)3/h11-16,19-20,25-26H,4-10H2,1-3H3,(H,30,36)(H,31,35)(H,32,33)/t26-/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-ethylpyrazole-3-carboxamide?
N-[(2S)-1,1-di(cyclobutyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.86, 9 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-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 156779202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).