1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C28H27F2N9OS — CID 118148462

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C28H27F2N9OS/c1-17-26(19-11-31-37(2)12-19)35-39(21-6-4-3-5-7-21)27(17)33-28(40)32-25-15-38(13-20-16-41-36-34-20)14-22(25)18-8-9-23(29)24(30)10-18/h3-12,16,22,25H,13-15H2,1-2H3,(H2,32,33,40)/t22-,25+/m0/s1
InChIKeyWYACSFJUXKQSLB-WIOPSUGQSA-N
MW575.65 g/mol
LogP4.50
Rot. Bonds7

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 118148462) has the molecular formula C28H27F2N9OS and a molecular weight of 575.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID118148462
Molecular FormulaC28H27F2N9OS
Molecular Weight575.65 g/mol
Exact Mass575.20
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C28H27F2N9OS/c1-17-26(19-11-31-37(2)12-19)35-39(21-6-4-3-5-7-21)27(17)33-28(40)32-25-15-38(13-20-16-41-36-34-20)14-22(25)18-8-9-23(29)24(30)10-18/h3-12,16,22,25H,13-15H2,1-2H3,(H2,32,33,40)/t22-,25+/m0/s1
InChIKeyWYACSFJUXKQSLB-WIOPSUGQSA-N
XLogP4.50
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 118148462) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is WYACSFJUXKQSLB-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H27F2N9OS/c1-17-26(19-11-31-37(2)12-19)35-39(21-6-4-3-5-7-21)27(17)33-28(40)32-25-15-38(13-20-16-41-36-34-20)14-22(25)18-8-9-23(29)24(30)10-18/h3-12,16,22,25H,13-15H2,1-2H3,(H2,32,33,40)/t22-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 575.65 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 118148462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).