2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C43H39ClFN5O5 — CID 168678652

IUPAC2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1
InChIInChI=1S/C43H39ClFN5O5/c1-24-18-28(21-32-38(24)48-41(52)43(32)13-14-43)46-40(51)26-6-9-35-34(19-26)47-37(50(35)22-29-12-17-53-29)23-49-15-10-25(11-16-49)30-4-3-5-36-39(30)55-42(2,54-36)31-8-7-27(44)20-33(31)45/h3-10,18-21,29H,11-17,22-23H2,1-2H3,(H,46,51)(H,48,52)/t29-,42?/m0/s1
InChIKeyLADLPNNVTHCLJU-OGIPZDPZSA-N
MW760.27 g/mol
LogP8.10
Rot. Bonds8

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678652) has the molecular formula C43H39ClFN5O5 and a molecular weight of 760.27 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678652
Molecular FormulaC43H39ClFN5O5
Molecular Weight760.27 g/mol
Exact Mass759.26
IUPAC Name2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1
InChIInChI=1S/C43H39ClFN5O5/c1-24-18-28(21-32-38(24)48-41(52)43(32)13-14-43)46-40(51)26-6-9-35-34(19-26)47-37(50(35)22-29-12-17-53-29)23-49-15-10-25(11-16-49)30-4-3-5-36-39(30)55-42(2,54-36)31-8-7-27(44)20-33(31)45/h3-10,18-21,29H,11-17,22-23H2,1-2H3,(H,46,51)(H,48,52)/t29-,42?/m0/s1
InChIKeyLADLPNNVTHCLJU-OGIPZDPZSA-N
XLogP8.10
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.27
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678652) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)cc2c1NC(=O)C21CC1.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is LADLPNNVTHCLJU-OGIPZDPZSA-N. The full InChI is InChI=1S/C43H39ClFN5O5/c1-24-18-28(21-32-38(24)48-41(52)43(32)13-14-43)46-40(51)26-6-9-35-34(19-26)47-37(50(35)22-29-12-17-53-29)23-49-15-10-25(11-16-49)30-4-3-5-36-39(30)55-42(2,54-36)31-8-7-27(44)20-33(31)45/h3-10,18-21,29H,11-17,22-23H2,1-2H3,(H,46,51)(H,48,52)/t29-,42?/m0/s1.
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 760.27 g/mol, XLogP of 8.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).