(4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C34H24Cl2F4N8O2 — CID 177021906

IUPAC(4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESC[C@@H]1c2cc(-c3cnc4c(c3)C(C(F)F)N(C(=O)c3nc5c(Cl)cccc5[nH]3)CC4)cnc2CCN1C(=O)c1nc2c(F)c(Cl)c(F)cc2[nH]1
InChIInChI=1S/C34H24Cl2F4N8O2/c1-14-17-9-15(12-41-21(17)5-7-47(14)33(49)31-44-24-11-20(37)25(36)26(38)28(24)46-31)16-10-18-22(42-13-16)6-8-48(29(18)30(39)40)34(50)32-43-23-4-2-3-19(35)27(23)45-32/h2-4,9-14,29-30H,5-8H2,1H3,(H,43,45)(H,44,46)/t14-,29?/m1/s1
InChIKeyGUAVZAHFGYSMSD-AIGSFVTNSA-N
MW723.52 g/mol
LogP7.25
Rot. Bonds4

About (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

(4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 177021906) has the molecular formula C34H24Cl2F4N8O2 and a molecular weight of 723.52 g/mol. Its IUPAC name is (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID177021906
Molecular FormulaC34H24Cl2F4N8O2
Molecular Weight723.52 g/mol
Exact Mass722.13
IUPAC Name(4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESC[C@@H]1c2cc(-c3cnc4c(c3)C(C(F)F)N(C(=O)c3nc5c(Cl)cccc5[nH]3)CC4)cnc2CCN1C(=O)c1nc2c(F)c(Cl)c(F)cc2[nH]1
InChIInChI=1S/C34H24Cl2F4N8O2/c1-14-17-9-15(12-41-21(17)5-7-47(14)33(49)31-44-24-11-20(37)25(36)26(38)28(24)46-31)16-10-18-22(42-13-16)6-8-48(29(18)30(39)40)34(50)32-43-23-4-2-3-19(35)27(23)45-32/h2-4,9-14,29-30H,5-8H2,1H3,(H,43,45)(H,44,46)/t14-,29?/m1/s1
InChIKeyGUAVZAHFGYSMSD-AIGSFVTNSA-N
XLogP7.25
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.52
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Related Compounds

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US10894784, Example 132.02
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1-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-(2-fluorophenyl)propan-1-one
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1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea
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4-[1-[(1S)-1-(4-chloro-5,6-difluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
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4-[1-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
CID 155165348
4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
CID 155165422
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 177021906) is (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is C[C@@H]1c2cc(-c3cnc4c(c3)C(C(F)F)N(C(=O)c3nc5c(Cl)cccc5[nH]3)CC4)cnc2CCN1C(=O)c1nc2c(F)c(Cl)c(F)cc2[nH]1.
What is the InChIKey of (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is GUAVZAHFGYSMSD-AIGSFVTNSA-N. The full InChI is InChI=1S/C34H24Cl2F4N8O2/c1-14-17-9-15(12-41-21(17)5-7-47(14)33(49)31-44-24-11-20(37)25(36)26(38)28(24)46-31)16-10-18-22(42-13-16)6-8-48(29(18)30(39)40)34(50)32-43-23-4-2-3-19(35)27(23)45-32/h2-4,9-14,29-30H,5-8H2,1H3,(H,43,45)(H,44,46)/t14-,29?/m1/s1.
What are the key properties of (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
(4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 723.52 g/mol, XLogP of 7.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-benzimidazol-2-yl)-[3-[(5R)-6-(5-chloro-4,6-difluoro-1H-benzimidazole-2-carbonyl)-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-5-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 177021906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).