N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C42H46ClF2N5O5 — CID 175713953

IUPACN-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCOCC12CCC(CCCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(-c7nc8cc(CO)c(OC(F)F)cc8o7)c6C)c5Cl)n4C)C3)(CC1)C2
InChIInChI=1S/C42H46ClF2N5O5/c1-25-27(7-4-8-28(25)39-48-31-19-26(22-51)34(55-40(44)45)20-35(31)54-39)29-9-5-10-30(36(29)43)47-38(52)37-46-32-21-50(18-11-33(32)49(37)2)17-6-12-41-13-15-42(23-41,16-14-41)24-53-3/h4-5,7-10,19-20,40,51H,6,11-18,21-24H2,1-3H3,(H,47,52)
InChIKeyGOYMFWHXGBJYKS-UHFFFAOYSA-N
MW774.31 g/mol
LogP8.94
Rot. Bonds13

About N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 175713953) has the molecular formula C42H46ClF2N5O5 and a molecular weight of 774.31 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
PubChem CID175713953
Molecular FormulaC42H46ClF2N5O5
Molecular Weight774.31 g/mol
Exact Mass773.32
IUPAC NameN-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCOCC12CCC(CCCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(-c7nc8cc(CO)c(OC(F)F)cc8o7)c6C)c5Cl)n4C)C3)(CC1)C2
InChIInChI=1S/C42H46ClF2N5O5/c1-25-27(7-4-8-28(25)39-48-31-19-26(22-51)34(55-40(44)45)20-35(31)54-39)29-9-5-10-30(36(29)43)47-38(52)37-46-32-21-50(18-11-33(32)49(37)2)17-6-12-41-13-15-42(23-41,16-14-41)24-53-3/h4-5,7-10,19-20,40,51H,6,11-18,21-24H2,1-3H3,(H,47,52)
InChIKeyGOYMFWHXGBJYKS-UHFFFAOYSA-N
XLogP8.94
TPSA114.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.31
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 175713953) is N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is COCC12CCC(CCCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(-c7nc8cc(CO)c(OC(F)F)cc8o7)c6C)c5Cl)n4C)C3)(CC1)C2.
What is the InChIKey of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The InChIKey is GOYMFWHXGBJYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClF2N5O5/c1-25-27(7-4-8-28(25)39-48-31-19-26(22-51)34(55-40(44)45)20-35(31)54-39)29-9-5-10-30(36(29)43)47-38(52)37-46-32-21-50(18-11-33(32)49(37)2)17-6-12-41-13-15-42(23-41,16-14-41)24-53-3/h4-5,7-10,19-20,40,51H,6,11-18,21-24H2,1-3H3,(H,47,52).
What are the key properties of N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 774.31 g/mol, XLogP of 8.94, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[3-[6-(difluoromethoxy)-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-[3-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]propyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 175713953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).