1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H22ClF2N7O3 — CID 118323700

IUPAC1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(F)cc(Cl)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H22ClF2N7O3/c27-17-5-14(6-18(28)8-17)10-31-26(39)22-9-19(29)12-35(22)23(37)13-36-21-2-1-15(16-3-4-32-33-11-16)7-20(21)24(34-36)25(30)38/h1-8,11,19,22H,9-10,12-13H2,(H2,30,38)(H,31,39)/t19-,22+/m1/s1
InChIKeyOZPQAIYIVUYLTF-KNQAVFIVSA-N
MW553.96 g/mol
LogP2.64
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323700) has the molecular formula C26H22ClF2N7O3 and a molecular weight of 553.96 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323700
Molecular FormulaC26H22ClF2N7O3
Molecular Weight553.96 g/mol
Exact Mass553.14
IUPAC Name1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(F)cc(Cl)c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H22ClF2N7O3/c27-17-5-14(6-18(28)8-17)10-31-26(39)22-9-19(29)12-35(22)23(37)13-36-21-2-1-15(16-3-4-32-33-11-16)7-20(21)24(34-36)25(30)38/h1-8,11,19,22H,9-10,12-13H2,(H2,30,38)(H,31,39)/t19-,22+/m1/s1
InChIKeyOZPQAIYIVUYLTF-KNQAVFIVSA-N
XLogP2.64
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.96
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Related Compounds

Factor D inhibitor 6
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CID 66576451

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323700) is 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(F)cc(Cl)c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is OZPQAIYIVUYLTF-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H22ClF2N7O3/c27-17-5-14(6-18(28)8-17)10-31-26(39)22-9-19(29)12-35(22)23(37)13-36-21-2-1-15(16-3-4-32-33-11-16)7-20(21)24(34-36)25(30)38/h1-8,11,19,22H,9-10,12-13H2,(H2,30,38)(H,31,39)/t19-,22+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 553.96 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).