[3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate

C24H30F2N4O3 — CID 143054112

IUPAC[3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
SMILESCCC1(C(=O)Nc2cc(C3CC(OC(=O)NCc4c(F)cccc4F)C3)[nH]n2)CCCCC1
InChIInChI=1S/C24H30F2N4O3/c1-2-24(9-4-3-5-10-24)22(31)28-21-13-20(29-30-21)15-11-16(12-15)33-23(32)27-14-17-18(25)7-6-8-19(17)26/h6-8,13,15-16H,2-5,9-12,14H2,1H3,(H,27,32)(H2,28,29,30,31)
InChIKeyWLRHVRYEKNZNHV-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.16
Rot. Bonds7

About [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate

[3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate (PubChem CID 143054112) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
PubChem CID143054112
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name[3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
SMILESCCC1(C(=O)Nc2cc(C3CC(OC(=O)NCc4c(F)cccc4F)C3)[nH]n2)CCCCC1
InChIInChI=1S/C24H30F2N4O3/c1-2-24(9-4-3-5-10-24)22(31)28-21-13-20(29-30-21)15-11-16(12-15)33-23(32)27-14-17-18(25)7-6-8-19(17)26/h6-8,13,15-16H,2-5,9-12,14H2,1H3,(H,27,32)(H2,28,29,30,31)
InChIKeyWLRHVRYEKNZNHV-UHFFFAOYSA-N
XLogP5.16
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 168296883
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CID 168272356
CID 168272356
CID 168291741
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CID 163202268
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CID 10022888
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CID 10026252
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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate?
The IUPAC name of [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate (CID 143054112) is [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate.
What is the SMILES notation for [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate?
The canonical SMILES for [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate is CCC1(C(=O)Nc2cc(C3CC(OC(=O)NCc4c(F)cccc4F)C3)[nH]n2)CCCCC1.
What is the InChIKey of [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate?
The InChIKey is WLRHVRYEKNZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-2-24(9-4-3-5-10-24)22(31)28-21-13-20(29-30-21)15-11-16(12-15)33-23(32)27-14-17-18(25)7-6-8-19(17)26/h6-8,13,15-16H,2-5,9-12,14H2,1H3,(H,27,32)(H2,28,29,30,31).
What are the key properties of [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate?
[3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate has a molecular weight of 460.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(1-ethylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 143054112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).