1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea

C17H21F3N4O2 — CID 124843491

IUPAC1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea
SMILESCCCc1cc(NC(=O)N[C@H](c2ccc(OC)c(F)c2)C(F)F)n(C)n1
InChIInChI=1S/C17H21F3N4O2/c1-4-5-11-9-14(24(2)23-11)21-17(25)22-15(16(19)20)10-6-7-13(26-3)12(18)8-10/h6-9,15-16H,4-5H2,1-3H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyDVALHPWCDATLCX-OAHLLOKOSA-N
MW370.38 g/mol
LogP3.65
Rot. Bonds7

About 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea

1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea (PubChem CID 124843491) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea
PubChem CID124843491
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea
SMILESCCCc1cc(NC(=O)N[C@H](c2ccc(OC)c(F)c2)C(F)F)n(C)n1
InChIInChI=1S/C17H21F3N4O2/c1-4-5-11-9-14(24(2)23-11)21-17(25)22-15(16(19)20)10-6-7-13(26-3)12(18)8-10/h6-9,15-16H,4-5H2,1-3H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyDVALHPWCDATLCX-OAHLLOKOSA-N
XLogP3.65
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124850417
1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 94129017
(1-methyl-3-propylpyrazol-5-yl)urea
CID 130778456
3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 65233760
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
1-cyclopentyl-N-[(1S)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 124733342
(2R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylsulfonylpropanamide
CID 94024950
N-[1-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 163636130
3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
CID 65234362
1-(1-methyl-3-propylpyrazol-5-yl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99587018
2,2-diethoxy-N-ethyl-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 79495027

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea?
The IUPAC name of 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea (CID 124843491) is 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea is CCCc1cc(NC(=O)N[C@H](c2ccc(OC)c(F)c2)C(F)F)n(C)n1.
What is the InChIKey of 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea?
The InChIKey is DVALHPWCDATLCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-4-5-11-9-14(24(2)23-11)21-17(25)22-15(16(19)20)10-6-7-13(26-3)12(18)8-10/h6-9,15-16H,4-5H2,1-3H3,(H2,21,22,25)/t15-/m1/s1.
What are the key properties of 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea?
1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea has a molecular weight of 370.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea is sourced from PubChem (CID 124843491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).