1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea

C17H21F2N5O — CID 124595599

IUPAC1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea
SMILESCN1CC[C@@H](NC(=O)NCCn2ccnc2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2N5O/c1-23-7-4-15(16(23)12-2-3-13(18)14(19)10-12)22-17(25)21-6-9-24-8-5-20-11-24/h2-3,5,8,10-11,15-16H,4,6-7,9H2,1H3,(H2,21,22,25)/t15-,16+/m1/s1
InChIKeyWCGVJUVBPOECAZ-CVEARBPZSA-N
MW349.39 g/mol
LogP1.91
Rot. Bonds5

About 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea

1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea (PubChem CID 124595599) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea
PubChem CID124595599
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea
SMILESCN1CC[C@@H](NC(=O)NCCn2ccnc2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H21F2N5O/c1-23-7-4-15(16(23)12-2-3-13(18)14(19)10-12)22-17(25)21-6-9-24-8-5-20-11-24/h2-3,5,8,10-11,15-16H,4,6-7,9H2,1H3,(H2,21,22,25)/t15-,16+/m1/s1
InChIKeyWCGVJUVBPOECAZ-CVEARBPZSA-N
XLogP1.91
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 132972224
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,2-oxazol-3-yl)acetamide
CID 129378868
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 129378843
(3R)-N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]oxolane-3-carboxamide
CID 129432752
1-(2,5-difluorophenyl)-3-(2-imidazol-1-ylethyl)urea
CID 47032101
3-fluoro-N-(2-imidazol-1-ylethyl)pyridine-4-carboxamide
CID 115645510
4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
CID 107024935
1-(1-benzyl-4-methylpyrrolidin-3-yl)-3-(2-imidazol-1-ylethyl)urea
CID 75478257
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
N-[(2R,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 124777214
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122008177
(4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 131722998

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea?
The IUPAC name of 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea (CID 124595599) is 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea.
What is the SMILES notation for 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea?
The canonical SMILES for 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea is CN1CC[C@@H](NC(=O)NCCn2ccnc2)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea?
The InChIKey is WCGVJUVBPOECAZ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-23-7-4-15(16(23)12-2-3-13(18)14(19)10-12)22-17(25)21-6-9-24-8-5-20-11-24/h2-3,5,8,10-11,15-16H,4,6-7,9H2,1H3,(H2,21,22,25)/t15-,16+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea?
1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea has a molecular weight of 349.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea is sourced from PubChem (CID 124595599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).