1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C34H37F2N8O2+ — CID 130355221

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(C[n+]1ccccc1)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C34H36F2N8O2/c1-23-32(25-17-37-41(2)18-25)40-44(26-10-6-4-7-11-26)33(23)39-34(45)38-31-21-43(20-28(31)24-12-13-29(35)30(36)16-24)27(22-46-3)19-42-14-8-5-9-15-42/h4-18,27-28,31H,19-22H2,1-3H3,(H-,38,39,40,45)/p+1/t27?,28-,31+/m0/s1
InChIKeyKSDIPIIXNIHWPL-FNTXCZFBSA-O
MW627.72 g/mol
LogP4.45
Rot. Bonds10

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355221) has the molecular formula C34H37F2N8O2+ and a molecular weight of 627.72 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355221
Molecular FormulaC34H37F2N8O2+
Molecular Weight627.72 g/mol
Exact Mass627.30
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(C[n+]1ccccc1)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C34H36F2N8O2/c1-23-32(25-17-37-41(2)18-25)40-44(26-10-6-4-7-11-26)33(23)39-34(45)38-31-21-43(20-28(31)24-12-13-29(35)30(36)16-24)27(22-46-3)19-42-14-8-5-9-15-42/h4-18,27-28,31H,19-22H2,1-3H3,(H-,38,39,40,45)/p+1/t27?,28-,31+/m0/s1
InChIKeyKSDIPIIXNIHWPL-FNTXCZFBSA-O
XLogP4.45
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355221) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(C[n+]1ccccc1)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is KSDIPIIXNIHWPL-FNTXCZFBSA-O. The full InChI is InChI=1S/C34H36F2N8O2/c1-23-32(25-17-37-41(2)18-25)40-44(26-10-6-4-7-11-26)33(23)39-34(45)38-31-21-43(20-28(31)24-12-13-29(35)30(36)16-24)27(22-46-3)19-42-14-8-5-9-15-42/h4-18,27-28,31H,19-22H2,1-3H3,(H-,38,39,40,45)/p+1/t27?,28-,31+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 627.72 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyridin-1-ium-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).