2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C39H37ClF3N7O3 — CID 168678472

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2c(C(F)F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C39H37ClF3N7O3/c1-22-29-17-27(18-30(38(42)43)37(29)48-47-22)44-39(51)24-6-8-34-33(15-24)45-35(50(34)19-28-11-14-52-28)20-49-12-9-23(10-13-49)32-3-2-4-36(46-32)53-21-25-5-7-26(40)16-31(25)41/h2-8,15-18,23,28,38H,9-14,19-21H2,1H3,(H,44,51)(H,47,48)/t28-/m0/s1
InChIKeyJIIAACYOGNWLPA-NDEPHWFRSA-N
MW744.22 g/mol
LogP8.35
Rot. Bonds11

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678472) has the molecular formula C39H37ClF3N7O3 and a molecular weight of 744.22 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678472
Molecular FormulaC39H37ClF3N7O3
Molecular Weight744.22 g/mol
Exact Mass743.26
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2c(C(F)F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C39H37ClF3N7O3/c1-22-29-17-27(18-30(38(42)43)37(29)48-47-22)44-39(51)24-6-8-34-33(15-24)45-35(50(34)19-28-11-14-52-28)20-49-12-9-23(10-13-49)32-3-2-4-36(46-32)53-21-25-5-7-26(40)16-31(25)41/h2-8,15-18,23,28,38H,9-14,19-21H2,1H3,(H,44,51)(H,47,48)/t28-/m0/s1
InChIKeyJIIAACYOGNWLPA-NDEPHWFRSA-N
XLogP8.35
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.22
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

US10889571, Example 164
CID 146507851
US10889571, Example 182
CID 146507857
US10889571, Example 203
CID 146507866
US20230271949, Example 3
CID 168678356
US20230271949, Example 4
CID 168678357
US20230271949, Example 5
CID 168678358
US20230271949, Example 62
CID 168678415
US20230271949, Example 73
CID 168678426
US20230271949, Example 86
CID 168678439
US20230271949, Example 100
CID 168678453
US20230271949, Example 103
CID 168678456
US20230271949, Example 105
CID 168678458

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678472) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1[nH]nc2c(C(F)F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is JIIAACYOGNWLPA-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H37ClF3N7O3/c1-22-29-17-27(18-30(38(42)43)37(29)48-47-22)44-39(51)24-6-8-34-33(15-24)45-35(50(34)19-28-11-14-52-28)20-49-12-9-23(10-13-49)32-3-2-4-36(46-32)53-21-25-5-7-26(40)16-31(25)41/h2-8,15-18,23,28,38H,9-14,19-21H2,1H3,(H,44,51)(H,47,48)/t28-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 744.22 g/mol, XLogP of 8.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[7-(difluoromethyl)-3-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).