US10807952, Cmp No. 9

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
SMILESC1[C@H](CN([C@@H]1C(=O)NC2=CC=CC(=C2F)C3=C(C4=C(C=C3)NC(=N4)C(F)(F)F)Cl)C(=O)CN5C6=CC=CC=C6C(=N5)C(=O)N)F
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
MW646.00 g/mol
LogP4.70
Rot. Bonds6

About US10807952, Cmp No. 9

US10807952, Cmp No. 9 (PubChem CID 135221683) has the molecular formula C29H21ClF5N7O3 and a molecular weight of 646.00 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 NameUS10807952, Cmp No. 9
PubChem CID135221683
Molecular FormulaC29H21ClF5N7O3
Molecular Weight646.00 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
SMILESC1[C@H](CN([C@@H]1C(=O)NC2=CC=CC(=C2F)C3=C(C4=C(C=C3)NC(=N4)C(F)(F)F)Cl)C(=O)CN5C6=CC=CC=C6C(=N5)C(=O)N)F
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
XLogP4.70
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity1140

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.00
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US10807952, Cmp No. 9?
The IUPAC name of US10807952, Cmp No. 9 (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 US10807952, Cmp No. 9?
The canonical SMILES for US10807952, Cmp No. 9 is C1[C@H](CN([C@@H]1C(=O)NC2=CC=CC(=C2F)C3=C(C4=C(C=C3)NC(=N4)C(F)(F)F)Cl)C(=O)CN5C6=CC=CC=C6C(=N5)C(=O)N)F.
What is the InChIKey of US10807952, Cmp No. 9?
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 US10807952, Cmp No. 9?
US10807952, Cmp No. 9 has a molecular weight of 646.00 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US10807952, Cmp No. 9 is sourced from PubChem (CID 135221683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).