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

C29H23ClF2N8O4 — CID 126622591

IUPAC1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(=O)Nc3nc4c(Cl)cccc4[nH]3)c2F)c2ccccc12
InChIInChI=1S/C29H23ClF2N8O4/c30-17-7-4-9-19-25(17)36-29(35-19)37-27(43)16-6-3-8-18(23(16)32)34-28(44)21-11-14(31)12-39(21)22(41)13-40-20-10-2-1-5-15(20)24(38-40)26(33)42/h1-10,14,21H,11-13H2,(H2,33,42)(H,34,44)(H2,35,36,37,43)/t14-,21+/m1/s1
InChIKeyLVFPIXXHSGQTRT-SZNDQCEHSA-N
MW621.00 g/mol
LogP3.63
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 126622591) has the molecular formula C29H23ClF2N8O4 and a molecular weight of 621.00 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID126622591
Molecular FormulaC29H23ClF2N8O4
Molecular Weight621.00 g/mol
Exact Mass620.15
IUPAC Name1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(=O)Nc3nc4c(Cl)cccc4[nH]3)c2F)c2ccccc12
InChIInChI=1S/C29H23ClF2N8O4/c30-17-7-4-9-19-25(17)36-29(35-19)37-27(43)16-6-3-8-18(23(16)32)34-28(44)21-11-14(31)12-39(21)22(41)13-40-20-10-2-1-5-15(20)24(38-40)26(33)42/h1-10,14,21H,11-13H2,(H2,33,42)(H,34,44)(H2,35,36,37,43)/t14-,21+/m1/s1
InChIKeyLVFPIXXHSGQTRT-SZNDQCEHSA-N
XLogP3.63
TPSA168.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.00
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 126622591) is 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(=O)Nc3nc4c(Cl)cccc4[nH]3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is LVFPIXXHSGQTRT-SZNDQCEHSA-N. The full InChI is InChI=1S/C29H23ClF2N8O4/c30-17-7-4-9-19-25(17)36-29(35-19)37-27(43)16-6-3-8-18(23(16)32)34-28(44)21-11-14(31)12-39(21)22(41)13-40-20-10-2-1-5-15(20)24(38-40)26(33)42/h1-10,14,21H,11-13H2,(H2,33,42)(H,34,44)(H2,35,36,37,43)/t14-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 621.00 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-[(4-chloro-1H-benzimidazol-2-yl)carbamoyl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 126622591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).