5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione

C31H34FN5O4 — CID 167542634

IUPAC5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC1CCC(n2c(=O)c(C(=O)Cc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)cn(C(C)C)c2=O)CC1
InChIInChI=1S/C31H34FN5O4/c1-19(2)36-18-25(30(39)37(31(36)40)23-8-5-20(3)6-9-23)28(38)14-21-7-10-29(26(32)13-21)41-24-11-12-33-27(15-24)22-16-34-35(4)17-22/h7,10-13,15-20,23H,5-6,8-9,14H2,1-4H3
InChIKeyBJUCRHXLKGFZOK-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.49
Rot. Bonds8

About 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione

5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione (PubChem CID 167542634) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione
PubChem CID167542634
Molecular FormulaC31H34FN5O4
Molecular Weight559.64 g/mol
Exact Mass559.26
IUPAC Name5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC1CCC(n2c(=O)c(C(=O)Cc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)cn(C(C)C)c2=O)CC1
InChIInChI=1S/C31H34FN5O4/c1-19(2)36-18-25(30(39)37(31(36)40)23-8-5-20(3)6-9-23)28(38)14-21-7-10-29(26(32)13-21)41-24-11-12-33-27(15-24)22-16-34-35(4)17-22/h7,10-13,15-20,23H,5-6,8-9,14H2,1-4H3
InChIKeyBJUCRHXLKGFZOK-UHFFFAOYSA-N
XLogP5.49
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione with MolForge

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Related Compounds

5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methoxyphenyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 167570095
5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)pyrimidine-2,4-dione
CID 167554094
5-[2-[3-fluoro-4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxyphenyl]acetyl]-3-(4-fluorophenyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 149417288
N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(oxan-4-yl)-2-oxoimidazolidine-1-carboxamide
CID 90426642
N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-formylcyclopropane-1-carboxamide
CID 89461170
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzamide
CID 171635920
1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide
CID 67397471
1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 77291961
N-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]acetamide
CID 90403222
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea
CID 137031766
3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate
CID 172866527
3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-methylsulfanylpyrimidin-4-one
CID 90416241

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione (CID 167542634) is 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione is CC1CCC(n2c(=O)c(C(=O)Cc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)cn(C(C)C)c2=O)CC1.
What is the InChIKey of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is BJUCRHXLKGFZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-19(2)36-18-25(30(39)37(31(36)40)23-8-5-20(3)6-9-23)28(38)14-21-7-10-29(26(32)13-21)41-24-11-12-33-27(15-24)22-16-34-35(4)17-22/h7,10-13,15-20,23H,5-6,8-9,14H2,1-4H3.
What are the key properties of 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione?
5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 559.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]acetyl]-3-(4-methylcyclohexyl)-1-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 167542634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).