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

C29H21ClF5N7O3 — CID 135221683

IUPAC1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-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]c(C(F)(F)F)nc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H21ClF5N7O3/c30-22-14(8-9-18-25(22)39-28(38-18)29(33,34)35)15-5-3-6-17(23(15)32)37-27(45)20-10-13(31)11-41(20)21(43)12-42-19-7-2-1-4-16(19)24(40-42)26(36)44/h1-9,13,20H,10-12H2,(H2,36,44)(H,37,45)(H,38,39)/t13-,20+/m1/s1
InChIKeyVOYMZBRGUJOQKP-XCLFUZPHSA-N
MW645.98 g/mol
LogP5.07
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221683) has the molecular formula C29H21ClF5N7O3 and a molecular weight of 645.98 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-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-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221683
Molecular FormulaC29H21ClF5N7O3
Molecular Weight645.98 g/mol
Exact Mass645.13
IUPAC Name1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-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]c(C(F)(F)F)nc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H21ClF5N7O3/c30-22-14(8-9-18-25(22)39-28(38-18)29(33,34)35)15-5-3-6-17(23(15)32)37-27(45)20-10-13(31)11-41(20)21(43)12-42-19-7-2-1-4-16(19)24(40-42)26(36)44/h1-9,13,20H,10-12H2,(H2,36,44)(H,37,45)(H,38,39)/t13-,20+/m1/s1
InChIKeyVOYMZBRGUJOQKP-XCLFUZPHSA-N
XLogP5.07
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.98
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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US9732075, Example 6.67
CID 72695700
US9732075, Example 6.175
CID 118127068
US9732075, Example 6.184
CID 118127124
US9732075, Example 6.188
CID 118127150
US9732075, Example 5.134
CID 118127240
US9732075, Example 5.143
CID 118127386
US9732075, Example 5.136
CID 118127388
US9732075, Example 6.180
CID 118127421
US9732075, Example 5.141
CID 118127424
US9732075, Example 6.176
CID 118127440

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-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-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221683) is 1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-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-2-(trifluoromethyl)-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-2-(trifluoromethyl)-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]c(C(F)(F)F)nc4c3Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VOYMZBRGUJOQKP-XCLFUZPHSA-N. The full InChI is InChI=1S/C29H21ClF5N7O3/c30-22-14(8-9-18-25(22)39-28(38-18)29(33,34)35)15-5-3-6-17(23(15)32)37-27(45)20-10-13(31)11-41(20)21(43)12-42-19-7-2-1-4-16(19)24(40-42)26(36)44/h1-9,13,20H,10-12H2,(H2,36,44)(H,37,45)(H,38,39)/t13-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-[4-chloro-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 645.98 g/mol, XLogP of 5.07, 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-2-(trifluoromethyl)-1H-benzimidazol-5-yl]-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).