5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

C26H25ClFN7O2S — CID 168885361

IUPAC5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILES[H]/N=C/N=C(\N)c1cc2c(cn1)nc(-c1cc(OC)ccc1F)n2C1CCCC(NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C26H25ClFN7O2S/c1-37-16-5-6-18(28)17(10-16)25-34-20-12-31-19(24(30)32-13-29)11-21(20)35(25)15-4-2-3-14(9-15)33-26(36)22-7-8-23(27)38-22/h5-8,10-15H,2-4,9H2,1H3,(H,33,36)(H3,29,30,32)
InChIKeyPNMHFFOWHBNJPA-UHFFFAOYSA-N
MW554.05 g/mol
LogP5.19
Rot. Bonds7

About 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 168885361) has the molecular formula C26H25ClFN7O2S and a molecular weight of 554.05 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
PubChem CID168885361
Molecular FormulaC26H25ClFN7O2S
Molecular Weight554.05 g/mol
Exact Mass553.15
IUPAC Name5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILES[H]/N=C/N=C(\N)c1cc2c(cn1)nc(-c1cc(OC)ccc1F)n2C1CCCC(NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C26H25ClFN7O2S/c1-37-16-5-6-18(28)17(10-16)25-34-20-12-31-19(24(30)32-13-29)11-21(20)35(25)15-4-2-3-14(9-15)33-26(36)22-7-8-23(27)38-22/h5-8,10-15H,2-4,9H2,1H3,(H,33,36)(H3,29,30,32)
InChIKeyPNMHFFOWHBNJPA-UHFFFAOYSA-N
XLogP5.19
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[({3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-c]pyridin-2-yl}sulfanyl)methyl]-N-[(thiophen-2-yl)methyl]benzamide
CID 16011554
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44525942
3-methoxy-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]benzamide
CID 89596374
N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]-3-methoxybenzamide
CID 137538813
2-(5-chlorothiophen-2-yl)-4-ethoxy-N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)quinoline-7-carboxamide
CID 122431396
2-(5-chlorothiophen-2-yl)-4-ethoxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)quinazoline-7-carboxamide
CID 122431429
N-[(3-chloro-4-fluorophenyl)methyl]-4-[5-chloro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 177376599
1-(5-Chlorothiophene-2-carbonyl)-3-[2-(4-methoxyphenyl)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050823
3-[2-(4-Methoxyphenyl)-3H-imidazo[4,5-B]pyridin-3-YL]-1-(5-methylthiophene-2-carbonyl)pyrrolidine
CID 87050826
4-[({3-[(2-Fluorophenyl)methyl]-3H-imidazo[4,5-C]pyridin-2-YL}sulfanyl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 20887132
US20240116946, Example 436
CID 171903024
US20240116946, Example 764
CID 171903308

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (CID 168885361) is 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is [H]/N=C/N=C(\N)c1cc2c(cn1)nc(-c1cc(OC)ccc1F)n2C1CCCC(NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is PNMHFFOWHBNJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O2S/c1-37-16-5-6-18(28)17(10-16)25-34-20-12-31-19(24(30)32-13-29)11-21(20)35(25)15-4-2-3-14(9-15)33-26(36)22-7-8-23(27)38-22/h5-8,10-15H,2-4,9H2,1H3,(H,33,36)(H3,29,30,32).
What are the key properties of 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[2-(2-fluoro-5-methoxyphenyl)-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 168885361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).