cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C17H18ClFN4O — CID 172590648

IUPACcis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C17H18ClFN4O/c18-14-9-21-17(22-13-3-1-2-11(8-13)16(20)24)23-15(14)10-4-6-12(19)7-5-10/h4-7,9,11,13H,1-3,8H2,(H2,20,24)(H,21,22,23)/t11-,13+/m0/s1
InChIKeyLNEXHGJVQUETQY-WCQYABFASA-N
MW348.81 g/mol
LogP3.39
Rot. Bonds4

About cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172590648) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID172590648
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Namecis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C17H18ClFN4O/c18-14-9-21-17(22-13-3-1-2-11(8-13)16(20)24)23-15(14)10-4-6-12(19)7-5-10/h4-7,9,11,13H,1-3,8H2,(H2,20,24)(H,21,22,23)/t11-,13+/m0/s1
InChIKeyLNEXHGJVQUETQY-WCQYABFASA-N
XLogP3.39
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-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

3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331174
cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592476
(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172592078
2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172591552
3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide
CID 117073719
cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591016
[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid
CID 118024247
cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591784
[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
CID 172590416
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172590226
3-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605911

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172590648) is cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is NC(=O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is LNEXHGJVQUETQY-WCQYABFASA-N. The full InChI is InChI=1S/C17H18ClFN4O/c18-14-9-21-17(22-13-3-1-2-11(8-13)16(20)24)23-15(14)10-4-6-12(19)7-5-10/h4-7,9,11,13H,1-3,8H2,(H2,20,24)(H,21,22,23)/t11-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 348.81 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172590648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).