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

C26H25F3N6O2 — CID 24986493

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H25F3N6O2/c1-34-24-15-30-13-21(22(24)14-31-34)17-2-5-19(6-3-17)32-25(36)33-20-7-4-18(23(12-20)26(27,28)29)16-35-8-10-37-11-9-35/h2-7,12-15H,8-11,16H2,1H3,(H2,32,33,36)
InChIKeyFJNWQLLMFYQVDJ-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.13
Rot. Bonds5

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

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 24986493) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID24986493
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C26H25F3N6O2/c1-34-24-15-30-13-21(22(24)14-31-34)17-2-5-19(6-3-17)32-25(36)33-20-7-4-18(23(12-20)26(27,28)29)16-35-8-10-37-11-9-35/h2-7,12-15H,8-11,16H2,1H3,(H2,32,33,36)
InChIKeyFJNWQLLMFYQVDJ-UHFFFAOYSA-N
XLogP5.13
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
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-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 24986493) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(CN5CCOCC5)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-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FJNWQLLMFYQVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-34-24-15-30-13-21(22(24)14-31-34)17-2-5-19(6-3-17)32-25(36)33-20-7-4-18(23(12-20)26(27,28)29)16-35-8-10-37-11-9-35/h2-7,12-15H,8-11,16H2,1H3,(H2,32,33,36).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 510.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 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-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24986493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).