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

C26H26F3N7O — CID 24990184

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H26F3N7O/c1-35-24-15-31-13-21(22(24)14-32-35)17-2-5-19(6-3-17)33-25(37)34-20-7-4-18(23(12-20)26(27,28)29)16-36-10-8-30-9-11-36/h2-7,12-15,30H,8-11,16H2,1H3,(H2,33,34,37)
InChIKeyHQRXYAPFFSZZQP-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.70
Rot. Bonds5

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

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 24990184) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID24990184
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H26F3N7O/c1-35-24-15-31-13-21(22(24)14-32-35)17-2-5-19(6-3-17)33-25(37)34-20-7-4-18(23(12-20)26(27,28)29)16-36-10-8-30-9-11-36/h2-7,12-15,30H,8-11,16H2,1H3,(H2,33,34,37)
InChIKeyHQRXYAPFFSZZQP-UHFFFAOYSA-N
XLogP4.70
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 24990184) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCNCC5)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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is HQRXYAPFFSZZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-35-24-15-31-13-21(22(24)14-32-35)17-2-5-19(6-3-17)33-25(37)34-20-7-4-18(23(12-20)26(27,28)29)16-36-10-8-30-9-11-36/h2-7,12-15,30H,8-11,16H2,1H3,(H2,33,34,37).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 509.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24990184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).