1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea

C25H27F2N7O2 — CID 71471488

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc4nccn34)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N7O2/c1-32-24(13-20(31-32)22-4-3-5-23-28-8-9-34(22)23)30-25(35)29-21-15-33(10-11-36-2)14-17(21)16-6-7-18(26)19(27)12-16/h3-9,12-13,17,21H,10-11,14-15H2,1-2H3,(H2,29,30,35)/t17-,21+/m0/s1
InChIKeySRPJIAHTEPDSEX-LAUBAEHRSA-N
MW495.53 g/mol
LogP3.25
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea (PubChem CID 71471488) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea
PubChem CID71471488
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc4nccn34)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H27F2N7O2/c1-32-24(13-20(31-32)22-4-3-5-23-28-8-9-34(22)23)30-25(35)29-21-15-33(10-11-36-2)14-17(21)16-6-7-18(26)19(27)12-16/h3-9,12-13,17,21H,10-11,14-15H2,1-2H3,(H2,29,30,35)/t17-,21+/m0/s1
InChIKeySRPJIAHTEPDSEX-LAUBAEHRSA-N
XLogP3.25
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-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-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea (CID 71471488) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3cccc4nccn34)nn2C)[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-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea?
The InChIKey is SRPJIAHTEPDSEX-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-32-24(13-20(31-32)22-4-3-5-23-28-8-9-34(22)23)30-25(35)29-21-15-33(10-11-36-2)14-17(21)16-6-7-18(26)19(27)12-16/h3-9,12-13,17,21H,10-11,14-15H2,1-2H3,(H2,29,30,35)/t17-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea has a molecular weight of 495.53 g/mol, XLogP of 3.25, 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-(2-methoxyethyl)pyrrolidin-3-yl]-3-(3-imidazo[1,2-a]pyridin-5-yl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 71471488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).