1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C31H24F2N10O3 — CID 118334393

IUPAC1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cc(F)ccc2-c2nc3ncccc3[nH]2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H24F2N10O3/c32-18-4-5-20(29-38-22-2-1-8-35-30(22)40-29)23(11-18)39-31(46)25-12-19(33)14-42(25)26(44)15-43-24-6-3-16(17-7-9-36-37-13-17)10-21(24)27(41-43)28(34)45/h1-11,13,19,25H,12,14-15H2,(H2,34,45)(H,39,46)(H,35,38,40)
InChIKeyBRSQMGPBQGTUOT-UHFFFAOYSA-N
MW622.60 g/mol
LogP3.25
Rot. Bonds7

About 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334393) has the molecular formula C31H24F2N10O3 and a molecular weight of 622.60 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334393
Molecular FormulaC31H24F2N10O3
Molecular Weight622.60 g/mol
Exact Mass622.20
IUPAC Name1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cc(F)ccc2-c2nc3ncccc3[nH]2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C31H24F2N10O3/c32-18-4-5-20(29-38-22-2-1-8-35-30(22)40-29)23(11-18)39-31(46)25-12-19(33)14-42(25)26(44)15-43-24-6-3-16(17-7-9-36-37-13-17)10-21(24)27(41-43)28(34)45/h1-11,13,19,25H,12,14-15H2,(H2,34,45)(H,39,46)(H,35,38,40)
InChIKeyBRSQMGPBQGTUOT-UHFFFAOYSA-N
XLogP3.25
TPSA177.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-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-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334393) is 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cc(F)ccc2-c2nc3ncccc3[nH]2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is BRSQMGPBQGTUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N10O3/c32-18-4-5-20(29-38-22-2-1-8-35-30(22)40-29)23(11-18)39-31(46)25-12-19(33)14-42(25)26(44)15-43-24-6-3-16(17-7-9-36-37-13-17)10-21(24)27(41-43)28(34)45/h1-11,13,19,25H,12,14-15H2,(H2,34,45)(H,39,46)(H,35,38,40).
What are the key properties of 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 622.60 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).