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

C32H33F2N7O2 — CID 130359322

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1cc(CN2C[C@@H](NC(=O)Nc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)oc1C
InChIInChI=1S/C32H33F2N7O2/c1-19-12-25(43-21(19)3)16-40-17-26(22-10-11-27(33)28(34)13-22)29(18-40)36-32(42)37-31-20(2)30(23-14-35-39(4)15-23)38-41(31)24-8-6-5-7-9-24/h5-15,26,29H,16-18H2,1-4H3,(H2,36,37,42)/t26-,29+/m0/s1
InChIKeyUKQCGOQBPCRYCH-LITSAYRRSA-N
MW585.66 g/mol
LogP5.86
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359322) has the molecular formula C32H33F2N7O2 and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]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-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130359322
Molecular FormulaC32H33F2N7O2
Molecular Weight585.66 g/mol
Exact Mass585.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1cc(CN2C[C@@H](NC(=O)Nc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)oc1C
InChIInChI=1S/C32H33F2N7O2/c1-19-12-25(43-21(19)3)16-40-17-26(22-10-11-27(33)28(34)13-22)29(18-40)36-32(42)37-31-20(2)30(23-14-35-39(4)15-23)38-41(31)24-8-6-5-7-9-24/h5-15,26,29H,16-18H2,1-4H3,(H2,36,37,42)/t26-,29+/m0/s1
InChIKeyUKQCGOQBPCRYCH-LITSAYRRSA-N
XLogP5.86
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]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-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359322) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]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-[(4,5-dimethylfuran-2-yl)methyl]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-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1cc(CN2C[C@@H](NC(=O)Nc3c(C)c(-c4cnn(C)c4)nn3-c3ccccc3)[C@H](c3ccc(F)c(F)c3)C2)oc1C.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is UKQCGOQBPCRYCH-LITSAYRRSA-N. The full InChI is InChI=1S/C32H33F2N7O2/c1-19-12-25(43-21(19)3)16-40-17-26(22-10-11-27(33)28(34)13-22)29(18-40)36-32(42)37-31-20(2)30(23-14-35-39(4)15-23)38-41(31)24-8-6-5-7-9-24/h5-15,26,29H,16-18H2,1-4H3,(H2,36,37,42)/t26-,29+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 585.66 g/mol, XLogP of 5.86, 7 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-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).