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

C28H31F2N7O2 — CID 71041142

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cn(C)cn3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H31F2N7O2/c1-18-26(25-15-35(2)17-31-25)34-37(20-7-5-4-6-8-20)27(18)33-28(38)32-24-16-36(11-12-39-3)14-21(24)19-9-10-22(29)23(30)13-19/h4-10,13,15,17,21,24H,11-12,14,16H2,1-3H3,(H2,32,33,38)/t21-,24+/m0/s1
InChIKeyIHTRAHUDVUKRGP-XUZZJYLKSA-N
MW535.60 g/mol
LogP4.10
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041142) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID71041142
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cn(C)cn3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H31F2N7O2/c1-18-26(25-15-35(2)17-31-25)34-37(20-7-5-4-6-8-20)27(18)33-28(38)32-24-16-36(11-12-39-3)14-21(24)19-9-10-22(29)23(30)13-19/h4-10,13,15,17,21,24H,11-12,14,16H2,1-3H3,(H2,32,33,38)/t21-,24+/m0/s1
InChIKeyIHTRAHUDVUKRGP-XUZZJYLKSA-N
XLogP4.10
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-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-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 71041142) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cn(C)cn3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is IHTRAHUDVUKRGP-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-18-26(25-15-35(2)17-31-25)34-37(20-7-5-4-6-8-20)27(18)33-28(38)32-24-16-36(11-12-39-3)14-21(24)19-9-10-22(29)23(30)13-19/h4-10,13,15,17,21,24H,11-12,14,16H2,1-3H3,(H2,32,33,38)/t21-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 535.60 g/mol, XLogP of 4.10, 8 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-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).