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

C31H38F2N8O2 — CID 130355222

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CN(C)C)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H38F2N8O2/c1-20-29(22-14-34-39(4)15-22)37-41(23-9-7-6-8-10-23)30(20)36-31(42)35-28-18-40(24(19-43-5)16-38(2)3)17-25(28)21-11-12-26(32)27(33)13-21/h6-15,24-25,28H,16-19H2,1-5H3,(H2,35,36,42)/t24?,25-,28+/m0/s1
InChIKeyQDCDTKYVWBGZRN-WYBMKQAMSA-N
MW592.70 g/mol
LogP4.03
Rot. Bonds10

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-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-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355222) has the molecular formula C31H38F2N8O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-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-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355222
Molecular FormulaC31H38F2N8O2
Molecular Weight592.70 g/mol
Exact Mass592.31
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(CN(C)C)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H38F2N8O2/c1-20-29(22-14-34-39(4)15-22)37-41(23-9-7-6-8-10-23)30(20)36-31(42)35-28-18-40(24(19-43-5)16-38(2)3)17-25(28)21-11-12-26(32)27(33)13-21/h6-15,24-25,28H,16-19H2,1-5H3,(H2,35,36,42)/t24?,25-,28+/m0/s1
InChIKeyQDCDTKYVWBGZRN-WYBMKQAMSA-N
XLogP4.03
TPSA92.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-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-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355222) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-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-(dimethylamino)-3-methoxypropan-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-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(CN(C)C)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-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is QDCDTKYVWBGZRN-WYBMKQAMSA-N. The full InChI is InChI=1S/C31H38F2N8O2/c1-20-29(22-14-34-39(4)15-22)37-41(23-9-7-6-8-10-23)30(20)36-31(42)35-28-18-40(24(19-43-5)16-38(2)3)17-25(28)21-11-12-26(32)27(33)13-21/h6-15,24-25,28H,16-19H2,1-5H3,(H2,35,36,42)/t24?,25-,28+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-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-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 592.70 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(dimethylamino)-3-methoxypropan-2-yl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).