3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

C30H38ClFN6O3 — CID 56652406

IUPAC3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)c(Cl)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H38ClFN6O3/c1-19(2)34-28(39)20-6-9-22(10-7-20)38-26-17-27(41-15-14-37-12-4-3-5-13-37)33-18-25(26)35-30(38)36-29(40)21-8-11-24(32)23(31)16-21/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyUUSVKAPRPZSRKS-UHFFFAOYSA-N
MW585.12 g/mol
LogP5.60
Rot. Bonds9

About 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 56652406) has the molecular formula C30H38ClFN6O3 and a molecular weight of 585.12 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
PubChem CID56652406
Molecular FormulaC30H38ClFN6O3
Molecular Weight585.12 g/mol
Exact Mass584.27
IUPAC Name3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)c(Cl)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H38ClFN6O3/c1-19(2)34-28(39)20-6-9-22(10-7-20)38-26-17-27(41-15-14-37-12-4-3-5-13-37)33-18-25(26)35-30(38)36-29(40)21-8-11-24(32)23(31)16-21/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,34,39)(H,35,36,40)
InChIKeyUUSVKAPRPZSRKS-UHFFFAOYSA-N
XLogP5.60
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.12
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide with MolForge

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Related Compounds

1-{2-[(5-chloropyridin-2-yl)amino]-2-oxoethyl}-5-(2-methoxyethoxy)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 53316388
5-chloro-2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
CID 11504995
[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 45381802
(E)-4-Fluoro-N-(1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(pyridin-2-yloxy)-1H-benzo[d]imidazol-2(3H)-ylidene)benzamide
CID 56650693
N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
CID 57404500
[3-chloro-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286278
6-Chloro-2-(2-fluorophenyl)-3-[2-[4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]phenoxy]ethyl]-1,2-dihydroquinazolin-4-one
CID 137659650
N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-3-methyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 156009865
N-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}benzamide
CID 52949618
N-(5-chloro-2-fluorophenyl)-3-(3-{2-[(3-{[2-(dimethylamino)ethyl]oxy}phenyl)-amino]-4-pyrimidinyl}imidazo[1,2-a]pyridin-2-yl)benzamide
CID 59452617
US10457669, Example 1035
CID 137478587
US11208422, Example 13
CID 146602416

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (CID 56652406) is 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)c(Cl)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The InChIKey is UUSVKAPRPZSRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN6O3/c1-19(2)34-28(39)20-6-9-22(10-7-20)38-26-17-27(41-15-14-37-12-4-3-5-13-37)33-18-25(26)35-30(38)36-29(40)21-8-11-24(32)23(31)16-21/h8,11,16-20,22H,3-7,9-10,12-15H2,1-2H3,(H,34,39)(H,35,36,40).
What are the key properties of 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 585.12 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 56652406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).