1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C33H34FN9O4 — CID 137434829

IUPAC1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1cc2[nH]cc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C33H34FN9O4/c1-18-11-24-29(33(47)43(18)22-5-3-2-4-6-22)25(15-36-24)39-32(46)27-13-21(34)16-41(27)28(44)17-42-26-8-7-19(20-9-10-37-38-14-20)12-23(26)30(40-42)31(35)45/h7-12,14-15,21-22,27,36H,2-6,13,16-17H2,1H3,(H2,35,45)(H,39,46)
InChIKeyGKQUQAWOOCAFJD-UHFFFAOYSA-N
MW639.69 g/mol
LogP3.63
Rot. Bonds7

About 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 137434829) has the molecular formula C33H34FN9O4 and a molecular weight of 639.69 g/mol. Its IUPAC name is 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID137434829
Molecular FormulaC33H34FN9O4
Molecular Weight639.69 g/mol
Exact Mass639.27
IUPAC Name1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1cc2[nH]cc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)c2c(=O)n1C1CCCCC1
InChIInChI=1S/C33H34FN9O4/c1-18-11-24-29(33(47)43(18)22-5-3-2-4-6-22)25(15-36-24)39-32(46)27-13-21(34)16-41(27)28(44)17-42-26-8-7-19(20-9-10-37-38-14-20)12-23(26)30(40-42)31(35)45/h7-12,14-15,21-22,27,36H,2-6,13,16-17H2,1H3,(H2,35,45)(H,39,46)
InChIKeyGKQUQAWOOCAFJD-UHFFFAOYSA-N
XLogP3.63
TPSA173.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.69
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 137434829) is 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1cc2[nH]cc(NC(=O)C3CC(F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)c2c(=O)n1C1CCCCC1.
What is the InChIKey of 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is GKQUQAWOOCAFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O4/c1-18-11-24-29(33(47)43(18)22-5-3-2-4-6-22)25(15-36-24)39-32(46)27-13-21(34)16-41(27)28(44)17-42-26-8-7-19(20-9-10-37-38-14-20)12-23(26)30(40-42)31(35)45/h7-12,14-15,21-22,27,36H,2-6,13,16-17H2,1H3,(H2,35,45)(H,39,46).
What are the key properties of 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 639.69 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(5-cyclohexyl-6-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-3-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 137434829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).