1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C30H24ClF2N7O4 — CID 135221608

IUPAC1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1nc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc2[nH]1
InChIInChI=1S/C30H24ClF2N7O4/c1-14(41)29-35-20-10-9-16(24(31)27(20)37-29)17-6-4-7-19(25(17)33)36-30(44)22-11-15(32)12-39(22)23(42)13-40-21-8-3-2-5-18(21)26(38-40)28(34)43/h2-10,15,22H,11-13H2,1H3,(H2,34,43)(H,35,37)(H,36,44)/t15-,22+/m1/s1
InChIKeyXDYCEPKSHYWJML-QRQCRPRQSA-N
MW620.02 g/mol
LogP4.25
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221608) has the molecular formula C30H24ClF2N7O4 and a molecular weight of 620.02 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221608
Molecular FormulaC30H24ClF2N7O4
Molecular Weight620.02 g/mol
Exact Mass619.15
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(=O)c1nc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc2[nH]1
InChIInChI=1S/C30H24ClF2N7O4/c1-14(41)29-35-20-10-9-16(24(31)27(20)37-29)17-6-4-7-19(25(17)33)36-30(44)22-11-15(32)12-39(22)23(42)13-40-21-8-3-2-5-18(21)26(38-40)28(34)43/h2-10,15,22H,11-13H2,1H3,(H2,34,43)(H,35,37)(H,36,44)/t15-,22+/m1/s1
InChIKeyXDYCEPKSHYWJML-QRQCRPRQSA-N
XLogP4.25
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.02
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221608) is 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CC(=O)c1nc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc2[nH]1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is XDYCEPKSHYWJML-QRQCRPRQSA-N. The full InChI is InChI=1S/C30H24ClF2N7O4/c1-14(41)29-35-20-10-9-16(24(31)27(20)37-29)17-6-4-7-19(25(17)33)36-30(44)22-11-15(32)12-39(22)23(42)13-40-21-8-3-2-5-18(21)26(38-40)28(34)43/h2-10,15,22H,11-13H2,1H3,(H2,34,43)(H,35,37)(H,36,44)/t15-,22+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 620.02 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-acetyl-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).