1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone

C29H28F2N4O3 — CID 160807344

IUPAC1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone
SMILESCn1cc(-c2cc(C(=O)Cc3cccnc3)c(OCc3ccc(F)cc3F)cc2CN2CCOCC2)cn1
InChIInChI=1S/C29H28F2N4O3/c1-34-17-23(16-33-34)25-14-26(28(36)11-20-3-2-6-32-15-20)29(12-22(25)18-35-7-9-37-10-8-35)38-19-21-4-5-24(30)13-27(21)31/h2-6,12-17H,7-11,18-19H2,1H3
InChIKeySDWCXYNAKNWKQT-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.60
Rot. Bonds9

About 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone

1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone (PubChem CID 160807344) has the molecular formula C29H28F2N4O3 and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone
PubChem CID160807344
Molecular FormulaC29H28F2N4O3
Molecular Weight518.56 g/mol
Exact Mass518.21
IUPAC Name1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone
SMILESCn1cc(-c2cc(C(=O)Cc3cccnc3)c(OCc3ccc(F)cc3F)cc2CN2CCOCC2)cn1
InChIInChI=1S/C29H28F2N4O3/c1-34-17-23(16-33-34)25-14-26(28(36)11-20-3-2-6-32-15-20)29(12-22(25)18-35-7-9-37-10-8-35)38-19-21-4-5-24(30)13-27(21)31/h2-6,12-17H,7-11,18-19H2,1H3
InChIKeySDWCXYNAKNWKQT-UHFFFAOYSA-N
XLogP4.60
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3-Methoxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
CID 45482655
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
(S)-1-((4,4-difluoro-5-oxopyrrolidin-2-yl)methoxy)-7-isopropoxy-4-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)isoquinoline-6-carboxamide
CID 170426422
2-(cyclohexylmethoxy)-4-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]benzamide
CID 154726322
2-[4-[2-(2-Acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45483001
[4-(2-(2-Acetylphenyl)pyridin-5-yl)-3-(3-methoxy-5-methylphenyl)-pyrazol-1-yl]acetonitrile
CID 45483017
[4-(2-(2-Acetylphenyl)pyridin-5-yl)-5-(3-methoxy-5-methylphenyl)-pyrazol-1-yl]acetonitrile
CID 45483030
2-[4-[2-(2-Acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45483049
2-[4-[2-(4-Acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45483059
(R)-1-((1-(2-cyanoacetyl)piperidin-3-yl)oxy)-7-isopropoxy-4-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)isoquinoline-6-carboxamide
CID 170426315
(R)-1-((1-(2-cyanoacetyl)piperidin-3-yl)oxy)-7-isopropoxy-4-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazol-4-yl)isoquinoline-6-carboxamide
CID 170426385
(R)-7-isopropoxy-1-(piperidin-3-yloxy)-4-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazol-4-yl)isoquinoline-6-carboxamide
CID 170426391

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone (CID 160807344) is 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone is Cn1cc(-c2cc(C(=O)Cc3cccnc3)c(OCc3ccc(F)cc3F)cc2CN2CCOCC2)cn1.
What is the InChIKey of 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone?
The InChIKey is SDWCXYNAKNWKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3/c1-34-17-23(16-33-34)25-14-26(28(36)11-20-3-2-6-32-15-20)29(12-22(25)18-35-7-9-37-10-8-35)38-19-21-4-5-24(30)13-27(21)31/h2-6,12-17H,7-11,18-19H2,1H3.
What are the key properties of 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone?
1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone has a molecular weight of 518.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-difluorophenyl)methoxy]-5-(1-methylpyrazol-4-yl)-4-(morpholin-4-ylmethyl)phenyl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 160807344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).