acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H32F2N6O4 — CID 162314046

IUPACacetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCC(=O)O.COCc1ccc(C2CC2(F)F)c(CNC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)c1
InChIInChI=1S/C27H28F2N6O2.C2H4O2/c1-17-24(20-14-31-34(2)15-20)33-35(21-7-5-4-6-8-21)25(17)32-26(36)30-13-19-11-18(16-37-3)9-10-22(19)23-12-27(23,28)29;1-2(3)4/h4-11,14-15,23H,12-13,16H2,1-3H3,(H2,30,32,36);1H3,(H,3,4)
InChIKeyHSELZFSUMURJQE-UHFFFAOYSA-N
MW566.61 g/mol
LogP5.26
Rot. Bonds8

About acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 162314046) has the molecular formula C29H32F2N6O4 and a molecular weight of 566.61 g/mol. Its IUPAC name is acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Nameacetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID162314046
Molecular FormulaC29H32F2N6O4
Molecular Weight566.61 g/mol
Exact Mass566.25
IUPAC Nameacetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCC(=O)O.COCc1ccc(C2CC2(F)F)c(CNC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)c1
InChIInChI=1S/C27H28F2N6O2.C2H4O2/c1-17-24(20-14-31-34(2)15-20)33-35(21-7-5-4-6-8-21)25(17)32-26(36)30-13-19-11-18(16-37-3)9-10-22(19)23-12-27(23,28)29;1-2(3)4/h4-11,14-15,23H,12-13,16H2,1-3H3,(H2,30,32,36);1H3,(H,3,4)
InChIKeyHSELZFSUMURJQE-UHFFFAOYSA-N
XLogP5.26
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[3-(2-hydroxyethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-methylphenyl]methyl]urea
CID 122547251
1-[[(3R,4R)-1-(2-methoxyethyl)-4-methyl-4-phenylpyrrolidin-3-yl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 145013489
1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495184
1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355245
1-[(1R,2R)-5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169169
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169258
1-(5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 122658035
ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
CID 144629141
1-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 145229098
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
phenyl N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamate
CID 89189120
1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90168972

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 162314046) is acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is CC(=O)O.COCc1ccc(C2CC2(F)F)c(CNC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)c1.
What is the InChIKey of acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is HSELZFSUMURJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2.C2H4O2/c1-17-24(20-14-31-34(2)15-20)33-35(21-7-5-4-6-8-21)25(17)32-26(36)30-13-19-11-18(16-37-3)9-10-22(19)23-12-27(23,28)29;1-2(3)4/h4-11,14-15,23H,12-13,16H2,1-3H3,(H2,30,32,36);1H3,(H,3,4).
What are the key properties of acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 566.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[[2-(2,2-difluorocyclopropyl)-5-(methoxymethyl)phenyl]methyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 162314046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).