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

C32H35F2N9O2 — CID 130355218

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(Cn1cccn1)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H35F2N9O2/c1-21-30(23-15-36-40(2)16-23)39-43(24-8-5-4-6-9-24)31(21)38-32(44)37-29-19-41(25(20-45-3)17-42-13-7-12-35-42)18-26(29)22-10-11-27(33)28(34)14-22/h4-16,25-26,29H,17-20H2,1-3H3,(H2,37,38,44)/t25?,26-,29+/m0/s1
InChIKeyGXXWGDTZYVWUHJ-ZNMHDLEPSA-N
MW615.69 g/mol
LogP4.36
Rot. Bonds10

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-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-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355218) has the molecular formula C32H35F2N9O2 and a molecular weight of 615.69 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-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-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355218
Molecular FormulaC32H35F2N9O2
Molecular Weight615.69 g/mol
Exact Mass615.29
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(Cn1cccn1)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H35F2N9O2/c1-21-30(23-15-36-40(2)16-23)39-43(24-8-5-4-6-9-24)31(21)38-32(44)37-29-19-41(25(20-45-3)17-42-13-7-12-35-42)18-26(29)22-10-11-27(33)28(34)14-22/h4-16,25-26,29H,17-20H2,1-3H3,(H2,37,38,44)/t25?,26-,29+/m0/s1
InChIKeyGXXWGDTZYVWUHJ-ZNMHDLEPSA-N
XLogP4.36
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.69
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-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-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355218) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-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-pyrazol-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-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(Cn1cccn1)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-pyrazol-1-ylpropan-2-yl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is GXXWGDTZYVWUHJ-ZNMHDLEPSA-N. The full InChI is InChI=1S/C32H35F2N9O2/c1-21-30(23-15-36-40(2)16-23)39-43(24-8-5-4-6-9-24)31(21)38-32(44)37-29-19-41(25(20-45-3)17-42-13-7-12-35-42)18-26(29)22-10-11-27(33)28(34)14-22/h4-16,25-26,29H,17-20H2,1-3H3,(H2,37,38,44)/t25?,26-,29+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-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-pyrazol-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 615.69 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-methoxy-3-pyrazol-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 130355218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).