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

C38H36ClF2N7O3 — CID 168678456

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C38H36ClF2N7O3/c1-22-29-17-27(18-31(41)37(29)46-45-22)42-38(49)24-6-8-34-33(15-24)43-35(48(34)19-28-11-14-50-28)20-47-12-9-23(10-13-47)32-3-2-4-36(44-32)51-21-25-5-7-26(39)16-30(25)40/h2-8,15-18,23,28H,9-14,19-21H2,1H3,(H,42,49)(H,45,46)/t28-/m0/s1
InChIKeyIYYUBIIYUZZFHF-NDEPHWFRSA-N
MW712.20 g/mol
LogP7.55
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-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-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678456) has the molecular formula C38H36ClF2N7O3 and a molecular weight of 712.20 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-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-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678456
Molecular FormulaC38H36ClF2N7O3
Molecular Weight712.20 g/mol
Exact Mass711.25
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C38H36ClF2N7O3/c1-22-29-17-27(18-31(41)37(29)46-45-22)42-38(49)24-6-8-34-33(15-24)43-35(48(34)19-28-11-14-50-28)20-47-12-9-23(10-13-47)32-3-2-4-36(44-32)51-21-25-5-7-26(39)16-30(25)40/h2-8,15-18,23,28H,9-14,19-21H2,1H3,(H,42,49)(H,45,46)/t28-/m0/s1
InChIKeyIYYUBIIYUZZFHF-NDEPHWFRSA-N
XLogP7.55
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.20
LogP ≤ 57.55
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-fluoro-3-methyl-2H-indazol-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-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-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-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678456) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-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-fluoro-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-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1[nH]nc2c(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-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is IYYUBIIYUZZFHF-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H36ClF2N7O3/c1-22-29-17-27(18-31(41)37(29)46-45-22)42-38(49)24-6-8-34-33(15-24)43-35(48(34)19-28-11-14-50-28)20-47-12-9-23(10-13-47)32-3-2-4-36(44-32)51-21-25-5-7-26(39)16-30(25)40/h2-8,15-18,23,28H,9-14,19-21H2,1H3,(H,42,49)(H,45,46)/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-fluoro-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-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 712.20 g/mol, XLogP of 7.55, 10 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-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).