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

C28H22ClF2N7O3 — CID 118323481

IUPAC1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-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(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C28H22ClF2N7O3/c29-23-15(8-9-19-26(23)34-13-33-19)16-5-3-6-18(24(16)31)35-28(41)21-10-14(30)11-37(21)22(39)12-38-20-7-2-1-4-17(20)25(36-38)27(32)40/h1-9,13-14,21H,10-12H2,(H2,32,40)(H,33,34)(H,35,41)/t14-,21+/m1/s1
InChIKeyLOXOPCKAEHNJLP-SZNDQCEHSA-N
MW577.98 g/mol
LogP4.05
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 118323481) has the molecular formula C28H22ClF2N7O3 and a molecular weight of 577.98 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(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-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID118323481
Molecular FormulaC28H22ClF2N7O3
Molecular Weight577.98 g/mol
Exact Mass577.14
IUPAC Name1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-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(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C28H22ClF2N7O3/c29-23-15(8-9-19-26(23)34-13-33-19)16-5-3-6-18(24(16)31)35-28(41)21-10-14(30)11-37(21)22(39)12-38-20-7-2-1-4-17(20)25(36-38)27(32)40/h1-9,13-14,21H,10-12H2,(H2,32,40)(H,33,34)(H,35,41)/t14-,21+/m1/s1
InChIKeyLOXOPCKAEHNJLP-SZNDQCEHSA-N
XLogP4.05
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.98
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(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-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 118323481) is 1-[2-[(2S,4R)-2-[[3-(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-(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-(4-chloro-1H-benzimidazol-5-yl)-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(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is LOXOPCKAEHNJLP-SZNDQCEHSA-N. The full InChI is InChI=1S/C28H22ClF2N7O3/c29-23-15(8-9-19-26(23)34-13-33-19)16-5-3-6-18(24(16)31)35-28(41)21-10-14(30)11-37(21)22(39)12-38-20-7-2-1-4-17(20)25(36-38)27(32)40/h1-9,13-14,21H,10-12H2,(H2,32,40)(H,33,34)(H,35,41)/t14-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 577.98 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 118323481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).