[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate

C23H29FN4O3 — CID 68524749

IUPAC[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate
SMILESCC1(C(=O)Nc2cc(C3CC(OC(=O)NCc4cccc(F)c4)C3)[nH]n2)CCCCC1
InChIInChI=1S/C23H29FN4O3/c1-23(8-3-2-4-9-23)21(29)26-20-13-19(27-28-20)16-11-18(12-16)31-22(30)25-14-15-6-5-7-17(24)10-15/h5-7,10,13,16,18H,2-4,8-9,11-12,14H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyGOPPQJOBCHMLMS-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.63
Rot. Bonds6

About [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate

[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 68524749) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate
PubChem CID68524749
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate
SMILESCC1(C(=O)Nc2cc(C3CC(OC(=O)NCc4cccc(F)c4)C3)[nH]n2)CCCCC1
InChIInChI=1S/C23H29FN4O3/c1-23(8-3-2-4-9-23)21(29)26-20-13-19(27-28-20)16-11-18(12-16)31-22(30)25-14-15-6-5-7-17(24)10-15/h5-7,10,13,16,18H,2-4,8-9,11-12,14H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyGOPPQJOBCHMLMS-UHFFFAOYSA-N
XLogP4.63
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate?
The IUPAC name of [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate (CID 68524749) is [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate is CC1(C(=O)Nc2cc(C3CC(OC(=O)NCc4cccc(F)c4)C3)[nH]n2)CCCCC1.
What is the InChIKey of [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate?
The InChIKey is GOPPQJOBCHMLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-23(8-3-2-4-9-23)21(29)26-20-13-19(27-28-20)16-11-18(12-16)31-22(30)25-14-15-6-5-7-17(24)10-15/h5-7,10,13,16,18H,2-4,8-9,11-12,14H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate?
[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 428.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 68524749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).