1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C27H28F3N7O3S — CID 24986492

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCN(S(C)(=O)=O)CC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C27H28F3N7O3S/c1-35-25-16-31-14-22(23(25)15-32-35)18-3-6-20(7-4-18)33-26(38)34-21-8-5-19(24(13-21)27(28,29)30)17-36-9-11-37(12-10-36)41(2,39)40/h3-8,13-16H,9-12,17H2,1-2H3,(H2,33,34,38)
InChIKeyPGMZVKSDSFQGJW-UHFFFAOYSA-N
MW587.63 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 24986492) has the molecular formula C27H28F3N7O3S and a molecular weight of 587.63 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID24986492
Molecular FormulaC27H28F3N7O3S
Molecular Weight587.63 g/mol
Exact Mass587.19
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCN(S(C)(=O)=O)CC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C27H28F3N7O3S/c1-35-25-16-31-14-22(23(25)15-32-35)18-3-6-20(7-4-18)33-26(38)34-21-8-5-19(24(13-21)27(28,29)30)17-36-9-11-37(12-10-36)41(2,39)40/h3-8,13-16H,9-12,17H2,1-2H3,(H2,33,34,38)
InChIKeyPGMZVKSDSFQGJW-UHFFFAOYSA-N
XLogP4.38
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 24986492) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCN(S(C)(=O)=O)CC5)c(C(F)(F)F)c4)cc3)cncc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is PGMZVKSDSFQGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3S/c1-35-25-16-31-14-22(23(25)15-32-35)18-3-6-20(7-4-18)33-26(38)34-21-8-5-19(24(13-21)27(28,29)30)17-36-9-11-37(12-10-36)41(2,39)40/h3-8,13-16H,9-12,17H2,1-2H3,(H2,33,34,38).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 587.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24986492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).