N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide

C26H24ClF3N2O5 — CID 134323449

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(CO)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1(F)F
InChIInChI=1S/C26H24ClF3N2O5/c1-35-21-8-6-19(32-24(21)14-3-5-18(28)17(27)9-14)16(13-33)12-31-25(34)15-4-7-20(22(10-15)36-2)37-23-11-26(23,29)30/h3-10,16,23,33H,11-13H2,1-2H3,(H,31,34)
InChIKeyCJJCSTDSOQMBDF-UHFFFAOYSA-N
MW536.93 g/mol
LogP4.85
Rot. Bonds10

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide (PubChem CID 134323449) has the molecular formula C26H24ClF3N2O5 and a molecular weight of 536.93 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide
PubChem CID134323449
Molecular FormulaC26H24ClF3N2O5
Molecular Weight536.93 g/mol
Exact Mass536.13
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(CO)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1(F)F
InChIInChI=1S/C26H24ClF3N2O5/c1-35-21-8-6-19(32-24(21)14-3-5-18(28)17(27)9-14)16(13-33)12-31-25(34)15-4-7-20(22(10-15)36-2)37-23-11-26(23,29)30/h3-10,16,23,33H,11-13H2,1-2H3,(H,31,34)
InChIKeyCJJCSTDSOQMBDF-UHFFFAOYSA-N
XLogP4.85
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.93
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide (CID 134323449) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide is COc1cc(C(=O)NCC(CO)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1(F)F.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide?
The InChIKey is CJJCSTDSOQMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O5/c1-35-21-8-6-19(32-24(21)14-3-5-18(28)17(27)9-14)16(13-33)12-31-25(34)15-4-7-20(22(10-15)36-2)37-23-11-26(23,29)30/h3-10,16,23,33H,11-13H2,1-2H3,(H,31,34).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide has a molecular weight of 536.93 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide is sourced from PubChem (CID 134323449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).