3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea

C18H25F2N5O2 — CID 134063974

IUPAC3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1CNNC1c1cccc(F)c1
InChIInChI=1S/C18H25F2N5O2/c1-24(2)18(27)21-8-14-7-13(20)10-25(14)17(26)15-9-22-23-16(15)11-4-3-5-12(19)6-11/h3-6,13-16,22-23H,7-10H2,1-2H3,(H,21,27)/t13-,14-,15?,16?/m0/s1
InChIKeyGPOYTQFLYJIXKC-FXQLRMTLSA-N
MW381.43 g/mol
LogP0.80
Rot. Bonds4

About 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea

3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 134063974) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea
PubChem CID134063974
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1CNNC1c1cccc(F)c1
InChIInChI=1S/C18H25F2N5O2/c1-24(2)18(27)21-8-14-7-13(20)10-25(14)17(26)15-9-22-23-16(15)11-4-3-5-12(19)6-11/h3-6,13-16,22-23H,7-10H2,1-2H3,(H,21,27)/t13-,14-,15?,16?/m0/s1
InChIKeyGPOYTQFLYJIXKC-FXQLRMTLSA-N
XLogP0.80
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluoroanilino)piperidin-1-yl]-[3-(3-fluorophenyl)pyrazolidin-4-yl]methanone
CID 74809267
[3-(3-fluorophenyl)pyrazolidin-4-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 134067503
N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(3-fluorophenyl)pyrazolidine-4-carboxamide
CID 78083937
3-(3-fluorophenyl)-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrazolidine-4-carboxamide
CID 134067181
methyl 2-(3-fluorophenyl)azetidine-3-carboxylate
CID 105462663
1-[4-[3-(4-fluorophenyl)pyrazolidine-4-carbonyl]piperazin-1-yl]ethanone
CID 134057149
[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 129380793
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609165
2-(3-fluorophenyl)azetidine-3-carboxylic acid
CID 105448727
3-[2-(3-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzamide
CID 120737949
3-(4-fluorophenyl)-N-(3-methylbutyl)pyrazolidine-4-carboxamide
CID 75266820
(3aR,6aS)-5-[[3-(3-fluorophenyl)pyrazolidin-4-yl]methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 133138788

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea (CID 134063974) is 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1CNNC1c1cccc(F)c1.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is GPOYTQFLYJIXKC-FXQLRMTLSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c1-24(2)18(27)21-8-14-7-13(20)10-25(14)17(26)15-9-22-23-16(15)11-4-3-5-12(19)6-11/h3-6,13-16,22-23H,7-10H2,1-2H3,(H,21,27)/t13-,14-,15?,16?/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 381.43 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)pyrazolidine-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 134063974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).