3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide

C29H39FN4O2 — CID 166932325

IUPAC3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCC(C)CC1CC(C(N)CNC(=O)C2(c3ccc(F)cc3)CC2)CC(C)(C(=O)Nc2ccncc2)C1
InChIInChI=1S/C29H39FN4O2/c1-19(2)14-20-15-21(17-28(3,16-20)26(35)34-24-8-12-32-13-9-24)25(31)18-33-27(36)29(10-11-29)22-4-6-23(30)7-5-22/h4-9,12-13,19-21,25H,10-11,14-18,31H2,1-3H3,(H,33,36)(H,32,34,35)
InChIKeyLPATWRUJJGPVMA-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.80
Rot. Bonds9

About 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide

3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 166932325) has the molecular formula C29H39FN4O2 and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID166932325
Molecular FormulaC29H39FN4O2
Molecular Weight494.66 g/mol
Exact Mass494.31
IUPAC Name3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCC(C)CC1CC(C(N)CNC(=O)C2(c3ccc(F)cc3)CC2)CC(C)(C(=O)Nc2ccncc2)C1
InChIInChI=1S/C29H39FN4O2/c1-19(2)14-20-15-21(17-28(3,16-20)26(35)34-24-8-12-32-13-9-24)25(31)18-33-27(36)29(10-11-29)22-4-6-23(30)7-5-22/h4-9,12-13,19-21,25H,10-11,14-18,31H2,1-3H3,(H,33,36)(H,32,34,35)
InChIKeyLPATWRUJJGPVMA-UHFFFAOYSA-N
XLogP4.80
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yladamantane-1-carboxamide
CID 86763090
6-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]amino]ethyl]-N-pyridin-4-yltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166932320
6-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]amino]ethyl]-N-pyridin-4-yltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166932355
N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 166932106
N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 166932067
1-(4-fluorophenyl)-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 110438203
4-[1-amino-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 86762901
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86762959
1-(4-fluorophenyl)-N-[2-(methylamino)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 120829002
1-(4-fluorophenyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 56818149
1-(4-fluorophenyl)-N-(2-hydroxy-2,3-dimethylbutyl)cyclopropane-1-carboxamide
CID 111484002
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 111662870

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 166932325) is 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide is CC(C)CC1CC(C(N)CNC(=O)C2(c3ccc(F)cc3)CC2)CC(C)(C(=O)Nc2ccncc2)C1.
What is the InChIKey of 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is LPATWRUJJGPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O2/c1-19(2)14-20-15-21(17-28(3,16-20)26(35)34-24-8-12-32-13-9-24)25(31)18-33-27(36)29(10-11-29)22-4-6-23(30)7-5-22/h4-9,12-13,19-21,25H,10-11,14-18,31H2,1-3H3,(H,33,36)(H,32,34,35).
What are the key properties of 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide?
3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-1-methyl-5-(2-methylpropyl)-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 166932325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).