(1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide

C22H25FN4O2 — CID 157013381

IUPAC(1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)CC[C@H]1Nc1ccc(C#N)cn1
InChIInChI=1S/C22H25FN4O2/c1-29-20-12-17(22(28)25-11-10-16-4-2-3-5-18(16)23)7-8-19(20)27-21-9-6-15(13-24)14-26-21/h2-6,9,14,17,19-20H,7-8,10-12H2,1H3,(H,25,28)(H,26,27)/t17-,19+,20+/m0/s1
InChIKeyNMXACVYVDZNNDD-DFQSSKMNSA-N
MW396.47 g/mol
LogP3.05
Rot. Bonds7

About (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide

(1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide (PubChem CID 157013381) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide
PubChem CID157013381
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)CC[C@H]1Nc1ccc(C#N)cn1
InChIInChI=1S/C22H25FN4O2/c1-29-20-12-17(22(28)25-11-10-16-4-2-3-5-18(16)23)7-8-19(20)27-21-9-6-15(13-24)14-26-21/h2-6,9,14,17,19-20H,7-8,10-12H2,1H3,(H,25,28)(H,26,27)/t17-,19+,20+/m0/s1
InChIKeyNMXACVYVDZNNDD-DFQSSKMNSA-N
XLogP3.05
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 163306918
6-[2-(2-fluorophenyl)ethylamino]pyridine-3-carbonitrile
CID 24694772
4-N-(3-cyanophenyl)-1-N-[2-(2-fluorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109149090
3-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 66031268
1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779180
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552893
cis-(1S,3R)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552892
2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
CID 155500637
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
N-[2-(2-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145613
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide (CID 157013381) is (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCCc2ccccc2F)CC[C@H]1Nc1ccc(C#N)cn1.
What is the InChIKey of (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide?
The InChIKey is NMXACVYVDZNNDD-DFQSSKMNSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-29-20-12-17(22(28)25-11-10-16-4-2-3-5-18(16)23)7-8-19(20)27-21-9-6-15(13-24)14-26-21/h2-6,9,14,17,19-20H,7-8,10-12H2,1H3,(H,25,28)(H,26,27)/t17-,19+,20+/m0/s1.
What are the key properties of (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide?
(1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-[(5-cyano-2-pyridinyl)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 157013381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).