6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide

C38H42ClN7O4 — CID 78133038

IUPAC6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H42ClN7O4/c1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-15,18,20,22-23,30,47H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48)
InChIKeyFPPWUVNTNXWLCL-UHFFFAOYSA-N
MW696.25 g/mol
LogP6.34
Rot. Bonds12

About 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide

6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 78133038) has the molecular formula C38H42ClN7O4 and a molecular weight of 696.25 g/mol. Its IUPAC name is 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID78133038
Molecular FormulaC38H42ClN7O4
Molecular Weight696.25 g/mol
Exact Mass695.30
IUPAC Name6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H42ClN7O4/c1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-15,18,20,22-23,30,47H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48)
InChIKeyFPPWUVNTNXWLCL-UHFFFAOYSA-N
XLogP6.34
TPSA125.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.25
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 78133038) is 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is FPPWUVNTNXWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN7O4/c1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-15,18,20,22-23,30,47H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48).
What are the key properties of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 696.25 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 78133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).