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

C28H34F2N6O2 — CID 71015431

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c([C@H]3CCCN3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H34F2N6O2/c1-18-26(24-9-6-12-31-24)34-36(20-7-4-3-5-8-20)27(18)33-28(37)32-25-17-35(13-14-38-2)16-21(25)19-10-11-22(29)23(30)15-19/h3-5,7-8,10-11,15,21,24-25,31H,6,9,12-14,16-17H2,1-2H3,(H2,32,33,37)/t21-,24+,25+/m0/s1
InChIKeyUKGLBGLAYFMADV-FTBPSBKWSA-N
MW524.62 g/mol
LogP4.12
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea (PubChem CID 71015431) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea
PubChem CID71015431
Molecular FormulaC28H34F2N6O2
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c([C@H]3CCCN3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H34F2N6O2/c1-18-26(24-9-6-12-31-24)34-36(20-7-4-3-5-8-20)27(18)33-28(37)32-25-17-35(13-14-38-2)16-21(25)19-10-11-22(29)23(30)15-19/h3-5,7-8,10-11,15,21,24-25,31H,6,9,12-14,16-17H2,1-2H3,(H2,32,33,37)/t21-,24+,25+/m0/s1
InChIKeyUKGLBGLAYFMADV-FTBPSBKWSA-N
XLogP4.12
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea with MolForge

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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-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea (CID 71015431) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c([C@H]3CCCN3)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-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea?
The InChIKey is UKGLBGLAYFMADV-FTBPSBKWSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-18-26(24-9-6-12-31-24)34-36(20-7-4-3-5-8-20)27(18)33-28(37)32-25-17-35(13-14-38-2)16-21(25)19-10-11-22(29)23(30)15-19/h3-5,7-8,10-11,15,21,24-25,31H,6,9,12-14,16-17H2,1-2H3,(H2,32,33,37)/t21-,24+,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea has a molecular weight of 524.62 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-2-phenyl-5-[(2R)-pyrrolidin-2-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 71015431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).