1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C31H32N8O2 — CID 118128452

IUPAC1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOc1ncccc1N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C31H32N8O2/c1-21-28(23-17-33-37(2)18-23)36-39(24-13-8-5-9-14-24)29(21)35-31(40)34-26-20-38(27-15-10-16-32-30(27)41-3)19-25(26)22-11-6-4-7-12-22/h4-18,25-26H,19-20H2,1-3H3,(H2,34,35,40)/t25-,26+/m0/s1
InChIKeyJYESMLSRGYJBNN-IZZNHLLZSA-N
MW548.65 g/mol
LogP4.78
Rot. Bonds7

About 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 118128452) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID118128452
Molecular FormulaC31H32N8O2
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC Name1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOc1ncccc1N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C31H32N8O2/c1-21-28(23-17-33-37(2)18-23)36-39(24-13-8-5-9-14-24)29(21)35-31(40)34-26-20-38(27-15-10-16-32-30(27)41-3)19-25(26)22-11-6-4-7-12-22/h4-18,25-26H,19-20H2,1-3H3,(H2,34,35,40)/t25-,26+/m0/s1
InChIKeyJYESMLSRGYJBNN-IZZNHLLZSA-N
XLogP4.78
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 118128452) is 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COc1ncccc1N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is JYESMLSRGYJBNN-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-21-28(23-17-33-37(2)18-23)36-39(24-13-8-5-9-14-24)29(21)35-31(40)34-26-20-38(27-15-10-16-32-30(27)41-3)19-25(26)22-11-6-4-7-12-22/h4-18,25-26H,19-20H2,1-3H3,(H2,34,35,40)/t25-,26+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 548.65 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxy-3-pyridinyl)-4-phenylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 118128452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).