3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C27H33F2N5O4 — CID 146732468

IUPAC3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(C(F)F)cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33F2N5O4/c1-15(13-32-14-18(12-30-32)24(28)29)25-31-23-20-8-7-16(2)33(27(37)38-3)21(20)9-10-22(23)34(25)19-6-4-5-17(11-19)26(35)36/h9-10,12,14-17,19,24H,4-8,11,13H2,1-3H3,(H,35,36)/t15?,16-,17?,19?/m0/s1
InChIKeyRIIPKPQYSZYEGW-PERQIHFISA-N
MW529.59 g/mol
LogP5.70
Rot. Bonds6

About 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 146732468) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID146732468
Molecular FormulaC27H33F2N5O4
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cc(C(F)F)cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33F2N5O4/c1-15(13-32-14-18(12-30-32)24(28)29)25-31-23-20-8-7-16(2)33(27(37)38-3)21(20)9-10-22(23)34(25)19-6-4-5-17(11-19)26(35)36/h9-10,12,14-17,19,24H,4-8,11,13H2,1-3H3,(H,35,36)/t15?,16-,17?,19?/m0/s1
InChIKeyRIIPKPQYSZYEGW-PERQIHFISA-N
XLogP5.70
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 146732468) is 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Cn4cc(C(F)F)cn4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RIIPKPQYSZYEGW-PERQIHFISA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-15(13-32-14-18(12-30-32)24(28)29)25-31-23-20-8-7-16(2)33(27(37)38-3)21(20)9-10-22(23)34(25)19-6-4-5-17(11-19)26(35)36/h9-10,12,14-17,19,24H,4-8,11,13H2,1-3H3,(H,35,36)/t15?,16-,17?,19?/m0/s1.
What are the key properties of 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[1-[4-(difluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146732468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).