1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea

C18H23F2N5O2 — CID 142747353

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2ccnn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H23F2N5O2/c1-24-17(5-6-21-24)23-18(26)22-16-11-25(7-8-27-2)10-13(16)12-3-4-14(19)15(20)9-12/h3-6,9,13,16H,7-8,10-11H2,1-2H3,(H2,22,23,26)/t13-,16+/m0/s1
InChIKeyZFHZZWRJTZMHGS-XJKSGUPXSA-N
MW379.41 g/mol
LogP1.93
Rot. Bonds6

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea (PubChem CID 142747353) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
PubChem CID142747353
Molecular FormulaC18H23F2N5O2
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2ccnn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H23F2N5O2/c1-24-17(5-6-21-24)23-18(26)22-16-11-25(7-8-27-2)10-13(16)12-3-4-14(19)15(20)9-12/h3-6,9,13,16H,7-8,10-11H2,1-2H3,(H2,22,23,26)/t13-,16+/m0/s1
InChIKeyZFHZZWRJTZMHGS-XJKSGUPXSA-N
XLogP1.93
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[4-(hydroxymethyl)phenyl]-1-methylpyrazol-5-yl]urea
CID 123492243
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(5-methylpyrazin-2-yl)pyrazol-5-yl]urea
CID 118128775
[4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid
CID 134208363
1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041019
1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041236
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 122424571
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)urea
CID 90159223
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586
1-[3-(2-cyanopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71470155
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90166398
methyl 5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 123715951

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea (CID 142747353) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2ccnn2C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea?
The InChIKey is ZFHZZWRJTZMHGS-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-24-17(5-6-21-24)23-18(26)22-16-11-25(7-8-27-2)10-13(16)12-3-4-14(19)15(20)9-12/h3-6,9,13,16H,7-8,10-11H2,1-2H3,(H2,22,23,26)/t13-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea has a molecular weight of 379.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea is sourced from PubChem (CID 142747353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).