1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C23H26BrFN6O2 — CID 71041525

IUPAC1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(c2ccc(F)cn2)[C@H](NC(=O)Nc2c(Br)c(C)nn2-c2ccccc2)C1
InChIInChI=1S/C23H26BrFN6O2/c1-15-21(24)22(31(29-15)17-6-4-3-5-7-17)28-23(32)27-20-14-30(10-11-33-2)13-18(20)19-9-8-16(25)12-26-19/h3-9,12,18,20H,10-11,13-14H2,1-2H3,(H2,27,28,32)/t18?,20-/m1/s1
InChIKeySNSWKHJTWPQAPM-ROPPNANJSA-N
MW517.40 g/mol
LogP3.71
Rot. Bonds7

About 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041525) has the molecular formula C23H26BrFN6O2 and a molecular weight of 517.40 g/mol. Its IUPAC name is 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041525
Molecular FormulaC23H26BrFN6O2
Molecular Weight517.40 g/mol
Exact Mass516.13
IUPAC Name1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(c2ccc(F)cn2)[C@H](NC(=O)Nc2c(Br)c(C)nn2-c2ccccc2)C1
InChIInChI=1S/C23H26BrFN6O2/c1-15-21(24)22(31(29-15)17-6-4-3-5-7-17)28-23(32)27-20-14-30(10-11-33-2)13-18(20)19-9-8-16(25)12-26-19/h3-9,12,18,20H,10-11,13-14H2,1-2H3,(H2,27,28,32)/t18?,20-/m1/s1
InChIKeySNSWKHJTWPQAPM-ROPPNANJSA-N
XLogP3.71
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
CID 118129073
1-[(3S,4R)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 118128585
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078
1-[4-bromo-3-(methoxymethyl)-1-phenylpyrazol-5-yl]-3-[4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 123935806
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
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
1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118128564
5-[[(4R)-4-(3-chloro-5-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 134213164
ethyl 4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazole-3-carboxylate
CID 71041432
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-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71015382
1-[(3S)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 148775096

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041525) is 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC(c2ccc(F)cn2)[C@H](NC(=O)Nc2c(Br)c(C)nn2-c2ccccc2)C1.
What is the InChIKey of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is SNSWKHJTWPQAPM-ROPPNANJSA-N. The full InChI is InChI=1S/C23H26BrFN6O2/c1-15-21(24)22(31(29-15)17-6-4-3-5-7-17)28-23(32)27-20-14-30(10-11-33-2)13-18(20)19-9-8-16(25)12-26-19/h3-9,12,18,20H,10-11,13-14H2,1-2H3,(H2,27,28,32)/t18?,20-/m1/s1.
What are the key properties of 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 517.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).