1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea

C25H26F2N6O2 — CID 153119748

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILES[C-]#[N+]COc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C25H26F2N6O2/c1-4-32-13-19(17-10-11-20(26)21(27)12-17)22(14-32)29-25(34)30-23-16(2)24(35-15-28-3)31-33(23)18-8-6-5-7-9-18/h5-12,19,22H,4,13-15H2,1-2H3,(H2,29,30,34)/t19-,22+/m0/s1
InChIKeyVUPNNNOWWLAWSJ-SIKLNZKXSA-N
MW480.52 g/mol
LogP4.32
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 153119748) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID153119748
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILES[C-]#[N+]COc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C25H26F2N6O2/c1-4-32-13-19(17-10-11-20(26)21(27)12-17)22(14-32)29-25(34)30-23-16(2)24(35-15-28-3)31-33(23)18-8-6-5-7-9-18/h5-12,19,22H,4,13-15H2,1-2H3,(H2,29,30,34)/t19-,22+/m0/s1
InChIKeyVUPNNNOWWLAWSJ-SIKLNZKXSA-N
XLogP4.32
TPSA75.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041652
3-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxypropane-1-sulfinic acid
CID 134197614
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,3-dimethoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041500
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 118128879
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
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]-3-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 118129023
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-hydroxypropoxy)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 118128729
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)urea
CID 71041240
1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 118128544
ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate
CID 71041432

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 153119748) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is [C-]#[N+]COc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CC)C[C@H]2c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is VUPNNNOWWLAWSJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-4-32-13-19(17-10-11-20(26)21(27)12-17)22(14-32)29-25(34)30-23-16(2)24(35-15-28-3)31-33(23)18-8-6-5-7-9-18/h5-12,19,22H,4,13-15H2,1-2H3,(H2,29,30,34)/t19-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 480.52 g/mol, XLogP of 4.32, 7 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-ethylpyrrolidin-3-yl]-3-[3-(isocyanomethoxy)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 153119748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).