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

C24H26F2N4O3S — CID 90166460

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2sc(CO)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O3S/c1-33-10-9-30-12-17(16-7-8-18(25)19(26)11-16)20(13-30)27-24(32)29-23-22(28-21(14-31)34-23)15-5-3-2-4-6-15/h2-8,11,17,20,31H,9-10,12-14H2,1H3,(H2,27,29,32)/t17-,20+/m0/s1
InChIKeyYLSLQWZMTPGHCX-FXAWDEMLSA-N
MW488.56 g/mol
LogP3.82
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea (PubChem CID 90166460) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
PubChem CID90166460
Molecular FormulaC24H26F2N4O3S
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2sc(CO)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26F2N4O3S/c1-33-10-9-30-12-17(16-7-8-18(25)19(26)11-16)20(13-30)27-24(32)29-23-22(28-21(14-31)34-23)15-5-3-2-4-6-15/h2-8,11,17,20,31H,9-10,12-14H2,1H3,(H2,27,29,32)/t17-,20+/m0/s1
InChIKeyYLSLQWZMTPGHCX-FXAWDEMLSA-N
XLogP3.82
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea (CID 90166460) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2sc(CO)nc2-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-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
The InChIKey is YLSLQWZMTPGHCX-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-33-10-9-30-12-17(16-7-8-18(25)19(26)11-16)20(13-30)27-24(32)29-23-22(28-21(14-31)34-23)15-5-3-2-4-6-15/h2-8,11,17,20,31H,9-10,12-14H2,1H3,(H2,27,29,32)/t17-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea has a molecular weight of 488.56 g/mol, XLogP of 3.82, 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-[2-(hydroxymethyl)-4-phenyl-1,3-thiazol-5-yl]urea is sourced from PubChem (CID 90166460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).