N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide

C40H38ClF2N9O2 — CID 168678610

IUPACN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide
SMILESCCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(NC(=O)c3cc(F)c4n[nH]c(C)c4c3)ccc21
InChIInChI=1S/C40H38ClF2N9O2/c1-3-51-23-44-19-30(51)20-52-36-10-9-29(45-40(53)27-15-31-24(2)48-49-39(31)33(43)16-27)18-35(36)46-37(52)21-50-13-11-25(12-14-50)34-5-4-6-38(47-34)54-22-26-7-8-28(41)17-32(26)42/h4-10,15-19,23,25H,3,11-14,20-22H2,1-2H3,(H,45,53)(H,48,49)
InChIKeyPFTVZTMYXYKMNS-UHFFFAOYSA-N
MW750.25 g/mol
LogP8.02
Rot. Bonds11

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide (PubChem CID 168678610) has the molecular formula C40H38ClF2N9O2 and a molecular weight of 750.25 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide
PubChem CID168678610
Molecular FormulaC40H38ClF2N9O2
Molecular Weight750.25 g/mol
Exact Mass749.28
IUPAC NameN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide
SMILESCCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(NC(=O)c3cc(F)c4n[nH]c(C)c4c3)ccc21
InChIInChI=1S/C40H38ClF2N9O2/c1-3-51-23-44-19-30(51)20-52-36-10-9-29(45-40(53)27-15-31-24(2)48-49-39(31)33(43)16-27)18-35(36)46-37(52)21-50-13-11-25(12-14-50)34-5-4-6-38(47-34)54-22-26-7-8-28(41)17-32(26)42/h4-10,15-19,23,25H,3,11-14,20-22H2,1-2H3,(H,45,53)(H,48,49)
InChIKeyPFTVZTMYXYKMNS-UHFFFAOYSA-N
XLogP8.02
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.25
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?
The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide (CID 168678610) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide is CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(NC(=O)c3cc(F)c4n[nH]c(C)c4c3)ccc21.
What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?
The InChIKey is PFTVZTMYXYKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClF2N9O2/c1-3-51-23-44-19-30(51)20-52-36-10-9-29(45-40(53)27-15-31-24(2)48-49-39(31)33(43)16-27)18-35(36)46-37(52)21-50-13-11-25(12-14-50)34-5-4-6-38(47-34)54-22-26-7-8-28(41)17-32(26)42/h4-10,15-19,23,25H,3,11-14,20-22H2,1-2H3,(H,45,53)(H,48,49).
What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide has a molecular weight of 750.25 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 168678610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).