N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide

C38H35ClFN7O3 — CID 168678357

IUPACN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
SMILESCc1[nH]nc2ccc(C(=O)Nc3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C38H35ClFN7O3/c1-23-30-17-25(6-9-33(30)45-44-23)38(48)41-28-8-10-35-34(19-28)42-36(47(35)20-29-13-16-49-29)21-46-14-11-24(12-15-46)32-3-2-4-37(43-32)50-22-26-5-7-27(39)18-31(26)40/h2-11,17-19,29H,12-16,20-22H2,1H3,(H,41,48)(H,44,45)/t29-/m0/s1
InChIKeyDMZXSFRDLZSUER-LJAQVGFWSA-N
MW692.20 g/mol
LogP7.32
Rot. Bonds10

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide (PubChem CID 168678357) has the molecular formula C38H35ClFN7O3 and a molecular weight of 692.20 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
PubChem CID168678357
Molecular FormulaC38H35ClFN7O3
Molecular Weight692.20 g/mol
Exact Mass691.25
IUPAC NameN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
SMILESCc1[nH]nc2ccc(C(=O)Nc3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C38H35ClFN7O3/c1-23-30-17-25(6-9-33(30)45-44-23)38(48)41-28-8-10-35-34(19-28)42-36(47(35)20-29-13-16-49-29)21-46-14-11-24(12-15-46)32-3-2-4-37(43-32)50-22-26-5-7-27(39)18-31(26)40/h2-11,17-19,29H,12-16,20-22H2,1H3,(H,41,48)(H,44,45)/t29-/m0/s1
InChIKeyDMZXSFRDLZSUER-LJAQVGFWSA-N
XLogP7.32
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.20
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide with MolForge

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Related Compounds

US20230271949, Example 3
CID 168678356
US20230271949, Example 5
CID 168678358
US20230271949, Example 85
CID 168678438
US20230271949, Example 86
CID 168678439
US20230271949, Example 100
CID 168678453
US20230271949, Example 103
CID 168678456
US20230271949, Example 105
CID 168678458
US20230271949, Example 115
CID 168678468
US20230271949, Example 116
CID 168678469
US20230271949, Example 119
CID 168678472
US20230271949, Example 126
CID 168678479
US20230271949, Example 127
CID 168678480

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide (CID 168678357) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide is Cc1[nH]nc2ccc(C(=O)Nc3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12.
What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
The InChIKey is DMZXSFRDLZSUER-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H35ClFN7O3/c1-23-30-17-25(6-9-33(30)45-44-23)38(48)41-28-8-10-35-34(19-28)42-36(47(35)20-29-13-16-49-29)21-46-14-11-24(12-15-46)32-3-2-4-37(43-32)50-22-26-5-7-27(39)18-31(26)40/h2-11,17-19,29H,12-16,20-22H2,1H3,(H,41,48)(H,44,45)/t29-/m0/s1.
What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide?
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide has a molecular weight of 692.20 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 168678357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).