1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C31H30F3N9O3 — CID 138525625

IUPAC1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(O)N2CC(F)CC2C(=O)Nc2nc3ccc(F)c(F)c3n2C2CCCC2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H30F3N9O3/c32-18-12-24(30(46)39-31-38-22-7-6-21(33)26(34)28(22)43(31)19-3-1-2-4-19)41(14-18)25(44)15-42-23-8-5-16(17-9-10-36-37-13-17)11-20(23)27(40-42)29(35)45/h5-11,13,18-19,24-25,44H,1-4,12,14-15H2,(H2,35,45)(H,38,39,46)
InChIKeyVKTFLYQKNCFQKJ-UHFFFAOYSA-N
MW633.64 g/mol
LogP3.70
Rot. Bonds8

About 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 138525625) has the molecular formula C31H30F3N9O3 and a molecular weight of 633.64 g/mol. Its IUPAC name is 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID138525625
Molecular FormulaC31H30F3N9O3
Molecular Weight633.64 g/mol
Exact Mass633.24
IUPAC Name1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(O)N2CC(F)CC2C(=O)Nc2nc3ccc(F)c(F)c3n2C2CCCC2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H30F3N9O3/c32-18-12-24(30(46)39-31-38-22-7-6-21(33)26(34)28(22)43(31)19-3-1-2-4-19)41(14-18)25(44)15-42-23-8-5-16(17-9-10-36-37-13-17)11-20(23)27(40-42)29(35)45/h5-11,13,18-19,24-25,44H,1-4,12,14-15H2,(H2,35,45)(H,38,39,46)
InChIKeyVKTFLYQKNCFQKJ-UHFFFAOYSA-N
XLogP3.70
TPSA157.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.64
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 138525625) is 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(O)N2CC(F)CC2C(=O)Nc2nc3ccc(F)c(F)c3n2C2CCCC2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is VKTFLYQKNCFQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O3/c32-18-12-24(30(46)39-31-38-22-7-6-21(33)26(34)28(22)43(31)19-3-1-2-4-19)41(14-18)25(44)15-42-23-8-5-16(17-9-10-36-37-13-17)11-20(23)27(40-42)29(35)45/h5-11,13,18-19,24-25,44H,1-4,12,14-15H2,(H2,35,45)(H,38,39,46).
What are the key properties of 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 633.64 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 138525625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).