2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile

C23H27ClN4O2 — CID 71091549

IUPAC2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CC[C@H](N(CC3CCCCC3)c3ccc(C#N)c(Cl)c3)C2)no1
InChIInChI=1S/C23H27ClN4O2/c1-16-11-22(26-30-16)23(29)27-10-9-20(15-27)28(14-17-5-3-2-4-6-17)19-8-7-18(13-25)21(24)12-19/h7-8,11-12,17,20H,2-6,9-10,14-15H2,1H3/t20-/m0/s1
InChIKeyFTROHBJWOKGIIJ-FQEVSTJZSA-N
MW426.95 g/mol
LogP4.81
Rot. Bonds5

About 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 71091549) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID71091549
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CC[C@H](N(CC3CCCCC3)c3ccc(C#N)c(Cl)c3)C2)no1
InChIInChI=1S/C23H27ClN4O2/c1-16-11-22(26-30-16)23(29)27-10-9-20(15-27)28(14-17-5-3-2-4-6-17)19-8-7-18(13-25)21(24)12-19/h7-8,11-12,17,20H,2-6,9-10,14-15H2,1H3/t20-/m0/s1
InChIKeyFTROHBJWOKGIIJ-FQEVSTJZSA-N
XLogP4.81
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((2-Chlorobenzyl)(1-(3-methylisoxazol-5-yl)ethyl)amino)-2-chlorobenzonitrile
CID 45269799
N-(3-Chloro-4-methylphenyl)-5-[(morpholin-4-YL)methyl]-1,2-oxazole-3-carboxamide
CID 16027246
1-(3-Chlorophenyl)-4-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}piperazine
CID 24791456
N-(3-chloro-4-fluorophenyl)-5-[1-[2-[4-(dimethylamino)phenyl]acetyl]piperidin-3-yl]-1,2-oxazole-3-carboxamide
CID 49789324
US10138230, Example F143
CID 122445918
US10138230, Example F145
CID 122445950
US10138230, Example F144
CID 134190318
6-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 11732150
N-(5-Chloro-2-methylphenyl)-5-[(pyrrolidin-1-YL)methyl]-1,2-oxazole-3-carboxamide
CID 16027256
4-chloro-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 38303874
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51097530
2-(2-Chlorophenyl)pyrrolidinyl 5-cyclopropylisoxazol-3-yl ketone
CID 45924922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile (CID 71091549) is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile is Cc1cc(C(=O)N2CC[C@H](N(CC3CCCCC3)c3ccc(C#N)c(Cl)c3)C2)no1.
What is the InChIKey of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is FTROHBJWOKGIIJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-16-11-22(26-30-16)23(29)27-10-9-20(15-27)28(14-17-5-3-2-4-6-17)19-8-7-18(13-25)21(24)12-19/h7-8,11-12,17,20H,2-6,9-10,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 426.95 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 71091549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).