1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C17H20F2N4OS — CID 132972224

IUPAC1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NC2CCN(C)C2c2ccc(F)c(F)c2)s1
InChIInChI=1S/C17H20F2N4OS/c1-10-20-8-12(25-10)9-21-17(24)22-15-5-6-23(2)16(15)11-3-4-13(18)14(19)7-11/h3-4,7-8,15-16H,5-6,9H2,1-2H3,(H2,21,22,24)
InChIKeyBGXCVOPVNKWAHR-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.97
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 132972224) has the molecular formula C17H20F2N4OS and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID132972224
Molecular FormulaC17H20F2N4OS
Molecular Weight366.44 g/mol
Exact Mass366.13
IUPAC Name1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NC2CCN(C)C2c2ccc(F)c(F)c2)s1
InChIInChI=1S/C17H20F2N4OS/c1-10-20-8-12(25-10)9-21-17(24)22-15-5-6-23(2)16(15)11-3-4-13(18)14(19)7-11/h3-4,7-8,15-16H,5-6,9H2,1-2H3,(H2,21,22,24)
InChIKeyBGXCVOPVNKWAHR-UHFFFAOYSA-N
XLogP2.97
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)urea
CID 124595599
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 129378843
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,2-oxazol-3-yl)acetamide
CID 129378868
1-(2-hydroxycyclohexyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 110933364
N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 75394866
2-[[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 124880470
(3R)-N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]oxolane-3-carboxamide
CID 129432752
(2R)-N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-2-propan-2-ylsulfonylpropanamide
CID 124840939
N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-5-fluoropyrimidin-2-amine
CID 75496679
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 99850796
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122008177
3,4,5-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 63189301

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 132972224) is 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CNC(=O)NC2CCN(C)C2c2ccc(F)c(F)c2)s1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is BGXCVOPVNKWAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4OS/c1-10-20-8-12(25-10)9-21-17(24)22-15-5-6-23(2)16(15)11-3-4-13(18)14(19)7-11/h3-4,7-8,15-16H,5-6,9H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 366.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 132972224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).