1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C29H31F3N8O3 — CID 146300523

IUPAC1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)COC4)nc3)nn2-c2ccccc2)C(n2cc(F)c(F)c2)C1
InChIInChI=1S/C29H31F3N8O3/c1-18-25(19-10-33-27(34-11-19)29(32)16-43-17-29)37-40(20-6-4-3-5-7-20)26(18)36-28(41)35-23-14-38(8-9-42-2)15-24(23)39-12-21(30)22(31)13-39/h3-7,10-13,23-24H,8-9,14-17H2,1-2H3,(H2,35,36,41)
InChIKeyLXECJMSEDNGIFW-UHFFFAOYSA-N
MW596.61 g/mol
LogP3.61
Rot. Bonds9

About 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 146300523) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID146300523
Molecular FormulaC29H31F3N8O3
Molecular Weight596.61 g/mol
Exact Mass596.25
IUPAC Name1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)COC4)nc3)nn2-c2ccccc2)C(n2cc(F)c(F)c2)C1
InChIInChI=1S/C29H31F3N8O3/c1-18-25(19-10-33-27(34-11-19)29(32)16-43-17-29)37-40(20-6-4-3-5-7-20)26(18)36-28(41)35-23-14-38(8-9-42-2)15-24(23)39-12-21(30)22(31)13-39/h3-7,10-13,23-24H,8-9,14-17H2,1-2H3,(H2,35,36,41)
InChIKeyLXECJMSEDNGIFW-UHFFFAOYSA-N
XLogP3.61
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-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

Related Compounds

Tizaterkib
CID 129116690
Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 13
CID 71471488
Pyrrolidinyl urea derivative 11
CID 118128775
2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155184073
1-[3-[7-[1-(Oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161854
US10640495, Example I-40
CID 135226234
US10640495, Example I-135
CID 135226276
US10640495, Example I-145
CID 135226281

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 146300523) is 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)COC4)nc3)nn2-c2ccccc2)C(n2cc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is LXECJMSEDNGIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-18-25(19-10-33-27(34-11-19)29(32)16-43-17-29)37-40(20-6-4-3-5-7-20)26(18)36-28(41)35-23-14-38(8-9-42-2)15-24(23)39-12-21(30)22(31)13-39/h3-7,10-13,23-24H,8-9,14-17H2,1-2H3,(H2,35,36,41).
What are the key properties of 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 596.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 146300523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).