1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C29H33F2N7O3 — CID 130355264

IUPAC1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(O)[C@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C29H33F2N7O3/c1-17-26(19-14-32-36(2)15-19)35-38(20-8-6-5-7-9-20)28(17)34-29(40)33-23-13-24(25(39)16-41-4)37(3)27(23)18-10-11-21(30)22(31)12-18/h5-12,14-15,23-25,27,39H,13,16H2,1-4H3,(H2,33,34,40)/t23-,24-,25?,27+/m1/s1
InChIKeyVSKIWKLTAJVVGO-QNEPBUDQSA-N
MW565.63 g/mol
LogP3.80
Rot. Bonds8

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

1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355264) has the molecular formula C29H33F2N7O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355264
Molecular FormulaC29H33F2N7O3
Molecular Weight565.63 g/mol
Exact Mass565.26
IUPAC Name1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC(O)[C@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C
InChIInChI=1S/C29H33F2N7O3/c1-17-26(19-14-32-36(2)15-19)35-38(20-8-6-5-7-9-20)28(17)34-29(40)33-23-13-24(25(39)16-41-4)37(3)27(23)18-10-11-21(30)22(31)12-18/h5-12,14-15,23-25,27,39H,13,16H2,1-4H3,(H2,33,34,40)/t23-,24-,25?,27+/m1/s1
InChIKeyVSKIWKLTAJVVGO-QNEPBUDQSA-N
XLogP3.80
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-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

Related Compounds

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355256
methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
CID 130355248
4-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-5-methoxypentanamide
CID 149005300
1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355245
methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate
CID 130355197
1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea
CID 118148471
1-[1-(3-chlorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041122
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359286
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]thiourea
CID 89215714
1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355286
1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359414

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355264) is 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC(O)[C@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1C.
What is the InChIKey of 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is VSKIWKLTAJVVGO-QNEPBUDQSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-17-26(19-14-32-36(2)15-19)35-38(20-8-6-5-7-9-20)28(17)34-29(40)33-23-13-24(25(39)16-41-4)37(3)27(23)18-10-11-21(30)22(31)12-18/h5-12,14-15,23-25,27,39H,13,16H2,1-4H3,(H2,33,34,40)/t23-,24-,25?,27+/m1/s1.
What are the key properties of 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 565.63 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).