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

C29H24ClF2N7O3 — CID 135221733

IUPAC1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCn1cnc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc21
InChIInChI=1S/C29H24ClF2N7O3/c1-37-14-34-27-21(37)10-9-16(24(27)30)17-6-4-7-19(25(17)32)35-29(42)22-11-15(31)12-38(22)23(40)13-39-20-8-3-2-5-18(20)26(36-39)28(33)41/h2-10,14-15,22H,11-13H2,1H3,(H2,33,41)(H,35,42)/t15-,22+/m1/s1
InChIKeyHVYTUIHNGFDXNT-QRQCRPRQSA-N
MW592.01 g/mol
LogP4.06
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221733) has the molecular formula C29H24ClF2N7O3 and a molecular weight of 592.01 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-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-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221733
Molecular FormulaC29H24ClF2N7O3
Molecular Weight592.01 g/mol
Exact Mass591.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCn1cnc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc21
InChIInChI=1S/C29H24ClF2N7O3/c1-37-14-34-27-21(37)10-9-16(24(27)30)17-6-4-7-19(25(17)32)35-29(42)22-11-15(31)12-38(22)23(40)13-39-20-8-3-2-5-18(20)26(36-39)28(33)41/h2-10,14-15,22H,11-13H2,1H3,(H2,33,41)(H,35,42)/t15-,22+/m1/s1
InChIKeyHVYTUIHNGFDXNT-QRQCRPRQSA-N
XLogP4.06
TPSA128.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.01
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-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-(4-chloro-1-methylbenzimidazol-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-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221733) is 1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-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-1-methylbenzimidazol-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-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is Cn1cnc2c(Cl)c(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc21.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is HVYTUIHNGFDXNT-QRQCRPRQSA-N. The full InChI is InChI=1S/C29H24ClF2N7O3/c1-37-14-34-27-21(37)10-9-16(24(27)30)17-6-4-7-19(25(17)32)35-29(42)22-11-15(31)12-38(22)23(40)13-39-20-8-3-2-5-18(20)26(36-39)28(33)41/h2-10,14-15,22H,11-13H2,1H3,(H2,33,41)(H,35,42)/t15-,22+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 592.01 g/mol, XLogP of 4.06, 6 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-(4-chloro-1-methylbenzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).