3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine

C51H49Cl2F2N9O5S2 — CID 167566659

IUPAC3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine
SMILESCCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1.CN.O=C(O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1
InChIInChI=1S/C26H24ClFN4O2S.C24H20ClFN4O3S.CH5N/c1-2-21(33)19-13-18-20(14-30-19)32(26(31-18)25-17(28)7-4-10-29-25)16-6-3-5-15(11-16)12-22(34)23-8-9-24(27)35-23;25-21-7-6-20(34-21)19(31)10-13-3-1-4-14(9-13)30-18-12-28-17(24(32)33)11-16(18)29-23(30)22-15(26)5-2-8-27-22;1-2/h4,7-10,13-16H,2-3,5-6,11-12H2,1H3;2,5-8,11-14H,1,3-4,9-10H2,(H,32,33);2H2,1H3/t15-,16+;13-,14+;/m11./s1
InChIKeyFJJSMMTYNWJIJP-QZWVHDJOSA-N
MW1041.05 g/mol
LogP12.57
Rot. Bonds13

About 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine

3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine (PubChem CID 167566659) has the molecular formula C51H49Cl2F2N9O5S2 and a molecular weight of 1041.05 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine.

Molecular Properties

Compound Name3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine
PubChem CID167566659
Molecular FormulaC51H49Cl2F2N9O5S2
Molecular Weight1041.05 g/mol
Exact Mass1039.26
IUPAC Name3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine
SMILESCCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1.CN.O=C(O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1
InChIInChI=1S/C26H24ClFN4O2S.C24H20ClFN4O3S.CH5N/c1-2-21(33)19-13-18-20(14-30-19)32(26(31-18)25-17(28)7-4-10-29-25)16-6-3-5-15(11-16)12-22(34)23-8-9-24(27)35-23;25-21-7-6-20(34-21)19(31)10-13-3-1-4-14(9-13)30-18-12-28-17(24(32)33)11-16(18)29-23(30)22-15(26)5-2-8-27-22;1-2/h4,7-10,13-16H,2-3,5-6,11-12H2,1H3;2,5-8,11-14H,1,3-4,9-10H2,(H,32,33);2H2,1H3/t15-,16+;13-,14+;/m11./s1
InChIKeyFJJSMMTYNWJIJP-QZWVHDJOSA-N
XLogP12.57
TPSA201.73 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.05
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[(5-Chlorothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
CID 155574571
3-[(1S,3R)-3-[(5-chlorothiophene-2-carbonyl)amino]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
CID 155574586
3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
CID 167566660
[6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone;2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylic acid;(3R)-3-fluoropyrrolidine;(1S)-1-pyridin-2-ylethanamine
CID 163431265
3-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate
CID 167558680
5-chlorothiophene-2-carboxylic acid;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;2-(3-fluoro-2-pyridinyl)-6-isocyano-3-[(1S,3R)-3-methylcyclohexyl]imidazo[4,5-c]pyridine
CID 167620700
5-bromothiophene-2-carboxylic acid;methyl 3-[(1R,3S)-3-aminocyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;methyl 3-[(1R,3S)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylate;hydrochloride
CID 167647078
chloro-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazene;1-(5-chlorothiophen-2-yl)-2-[(1R,3S)-3-[2-(3-fluoro-2-pyridinyl)-6-isocyanoimidazo[4,5-c]pyridin-3-yl]cyclohexyl]ethanone;3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid
CID 167657293

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine?
The IUPAC name of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine (CID 167566659) is 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine.
What is the SMILES notation for 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine?
The canonical SMILES for 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine is CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1.CN.O=C(O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cn1.
What is the InChIKey of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine?
The InChIKey is FJJSMMTYNWJIJP-QZWVHDJOSA-N. The full InChI is InChI=1S/C26H24ClFN4O2S.C24H20ClFN4O3S.CH5N/c1-2-21(33)19-13-18-20(14-30-19)32(26(31-18)25-17(28)7-4-10-29-25)16-6-3-5-15(11-16)12-22(34)23-8-9-24(27)35-23;25-21-7-6-20(34-21)19(31)10-13-3-1-4-14(9-13)30-18-12-28-17(24(32)33)11-16(18)29-23(30)22-15(26)5-2-8-27-22;1-2/h4,7-10,13-16H,2-3,5-6,11-12H2,1H3;2,5-8,11-14H,1,3-4,9-10H2,(H,32,33);2H2,1H3/t15-,16+;13-,14+;/m11./s1.
What are the key properties of 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine?
3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine has a molecular weight of 1041.05 g/mol, XLogP of 12.57, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridine-6-carboxylic acid;1-[3-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)imidazo[4,5-c]pyridin-6-yl]propan-1-one;methanamine is sourced from PubChem (CID 167566659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).