benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate

C32H29FN6O5 — CID 134345016

IUPACbenzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cnc3cc(OC(=O)OCc4ccccc4)c(C(=O)N(C)C)cn23)c1
InChIInChI=1S/C32H29FN6O5/c1-19-11-26(33)24(30(40)36-22-9-10-22)12-23(19)21-14-35-39(16-21)29-15-34-28-13-27(25(17-38(28)29)31(41)37(2)3)44-32(42)43-18-20-7-5-4-6-8-20/h4-8,11-17,22H,9-10,18H2,1-3H3,(H,36,40)
InChIKeyMYCUXHXGARMUMJ-UHFFFAOYSA-N
MW596.62 g/mol
LogP4.94
Rot. Bonds8

About benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate

benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate (PubChem CID 134345016) has the molecular formula C32H29FN6O5 and a molecular weight of 596.62 g/mol. Its IUPAC name is benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate.

Molecular Properties

Compound Namebenzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate
PubChem CID134345016
Molecular FormulaC32H29FN6O5
Molecular Weight596.62 g/mol
Exact Mass596.22
IUPAC Namebenzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cnc3cc(OC(=O)OCc4ccccc4)c(C(=O)N(C)C)cn23)c1
InChIInChI=1S/C32H29FN6O5/c1-19-11-26(33)24(30(40)36-22-9-10-22)12-23(19)21-14-35-39(16-21)29-15-34-28-13-27(25(17-38(28)29)31(41)37(2)3)44-32(42)43-18-20-7-5-4-6-8-20/h4-8,11-17,22H,9-10,18H2,1-3H3,(H,36,40)
InChIKeyMYCUXHXGARMUMJ-UHFFFAOYSA-N
XLogP4.94
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate?
The IUPAC name of benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate (CID 134345016) is benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate.
What is the SMILES notation for benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate?
The canonical SMILES for benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate is Cc1cc(F)c(C(=O)NC2CC2)cc1-c1cnn(-c2cnc3cc(OC(=O)OCc4ccccc4)c(C(=O)N(C)C)cn23)c1.
What is the InChIKey of benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate?
The InChIKey is MYCUXHXGARMUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O5/c1-19-11-26(33)24(30(40)36-22-9-10-22)12-23(19)21-14-35-39(16-21)29-15-34-28-13-27(25(17-38(28)29)31(41)37(2)3)44-32(42)43-18-20-7-5-4-6-8-20/h4-8,11-17,22H,9-10,18H2,1-3H3,(H,36,40).
What are the key properties of benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate?
benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate has a molecular weight of 596.62 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-6-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-7-yl] carbonate is sourced from PubChem (CID 134345016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).