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

C26H30F2N4O3S — CID 123865058

IUPAC1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2sc(C(C)(C)O)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H30F2N4O3S/c1-26(2,34)24-30-22(16-7-5-4-6-8-16)23(36-24)31-25(33)29-21-15-32(11-12-35-3)14-18(21)17-9-10-19(27)20(28)13-17/h4-10,13,18,21,34H,11-12,14-15H2,1-3H3,(H2,29,31,33)
InChIKeyCOVQIECICCCLBS-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.55
Rot. Bonds8

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

1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea (PubChem CID 123865058) has the molecular formula C26H30F2N4O3S and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea
PubChem CID123865058
Molecular FormulaC26H30F2N4O3S
Molecular Weight516.61 g/mol
Exact Mass516.20
IUPAC Name1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2sc(C(C)(C)O)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H30F2N4O3S/c1-26(2,34)24-30-22(16-7-5-4-6-8-16)23(36-24)31-25(33)29-21-15-32(11-12-35-3)14-18(21)17-9-10-19(27)20(28)13-17/h4-10,13,18,21,34H,11-12,14-15H2,1-3H3,(H2,29,31,33)
InChIKeyCOVQIECICCCLBS-UHFFFAOYSA-N
XLogP4.55
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-((R)-1-(5-benzyl-2-(2,5-difluorophenyl)thiazol-4-yl)-2,2-dimethylpropyl)-N-(((3S,4R)-4-fluoropyrrolidin-3-yl)methyl)-2-hydroxypropanamide
CID 53465112
3-[[[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 89766403
N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
CID 89766518
(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxy-N-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]propanamide
CID 89771864
(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxy-N-[[(4R)-4-methylpyrrolidin-3-yl]methyl]propanamide
CID 89771872
(2S)-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
CID 89772251
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90156466
1-[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 90156522
1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 90156523
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-phenyl-2-propan-2-yl-1,3-thiazol-5-yl)urea
CID 90156536
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 90156805
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90166398

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea (CID 123865058) is 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea is COCCN1CC(NC(=O)Nc2sc(C(C)(C)O)nc2-c2ccccc2)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
The InChIKey is COVQIECICCCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O3S/c1-26(2,34)24-30-22(16-7-5-4-6-8-16)23(36-24)31-25(33)29-21-15-32(11-12-35-3)14-18(21)17-9-10-19(27)20(28)13-17/h4-10,13,18,21,34H,11-12,14-15H2,1-3H3,(H2,29,31,33).
What are the key properties of 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea has a molecular weight of 516.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-hydroxypropan-2-yl)-4-phenyl-1,3-thiazol-5-yl]urea is sourced from PubChem (CID 123865058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).