4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid

C42H47ClN8O3 — CID 135174068

IUPAC4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CCC(C)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C42H47ClN8O3/c1-25-15-18-50(22-25)23-27-20-29-14-17-44-39(38(29)45-21-27)46-33-8-4-6-31(26(33)2)32-7-5-9-34(37(32)43)48-41(52)40-47-35-24-51(19-16-36(35)49(40)3)30-12-10-28(11-13-30)42(53)54/h4-9,14,17,20-21,25,28,30H,10-13,15-16,18-19,22-24H2,1-3H3,(H,44,46)(H,48,52)(H,53,54)
InChIKeyUTFGDVCCEVCPBA-UHFFFAOYSA-N
MW747.34 g/mol
LogP7.83
Rot. Bonds9

About 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid

4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 135174068) has the molecular formula C42H47ClN8O3 and a molecular weight of 747.34 g/mol. Its IUPAC name is 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID135174068
Molecular FormulaC42H47ClN8O3
Molecular Weight747.34 g/mol
Exact Mass746.35
IUPAC Name4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CCC(C)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C42H47ClN8O3/c1-25-15-18-50(22-25)23-27-20-29-14-17-44-39(38(29)45-21-27)46-33-8-4-6-31(26(33)2)32-7-5-9-34(37(32)43)48-41(52)40-47-35-24-51(19-16-36(35)49(40)3)30-12-10-28(11-13-30)42(53)54/h4-9,14,17,20-21,25,28,30H,10-13,15-16,18-19,22-24H2,1-3H3,(H,44,46)(H,48,52)(H,53,54)
InChIKeyUTFGDVCCEVCPBA-UHFFFAOYSA-N
XLogP7.83
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.34
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid (CID 135174068) is 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CCC(C)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)O)CC2)C3)c1Cl.
What is the InChIKey of 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UTFGDVCCEVCPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClN8O3/c1-25-15-18-50(22-25)23-27-20-29-14-17-44-39(38(29)45-21-27)46-33-8-4-6-31(26(33)2)32-7-5-9-34(37(32)43)48-41(52)40-47-35-24-51(19-16-36(35)49(40)3)30-12-10-28(11-13-30)42(53)54/h4-9,14,17,20-21,25,28,30H,10-13,15-16,18-19,22-24H2,1-3H3,(H,44,46)(H,48,52)(H,53,54).
What are the key properties of 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?
4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 747.34 g/mol, XLogP of 7.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-chloro-3-[2-methyl-3-[[3-[(3-methylpyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135174068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).