1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

C25H23F3N6O — CID 24991972

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4N4CCCC4)cc3)cncc21
InChIInChI=1S/C25H23F3N6O/c1-33-23-15-29-13-19(20(23)14-30-33)16-4-7-18(8-5-16)31-24(35)32-21-12-17(25(26,27)28)6-9-22(21)34-10-2-3-11-34/h4-9,12-15H,2-3,10-11H2,1H3,(H2,31,32,35)
InChIKeyHEMFLNYEQHXUKU-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.90
Rot. Bonds4

About 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 24991972) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID24991972
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4N4CCCC4)cc3)cncc21
InChIInChI=1S/C25H23F3N6O/c1-33-23-15-29-13-19(20(23)14-30-33)16-4-7-18(8-5-16)31-24(35)32-21-12-17(25(26,27)28)6-9-22(21)34-10-2-3-11-34/h4-9,12-15H,2-3,10-11H2,1H3,(H2,31,32,35)
InChIKeyHEMFLNYEQHXUKU-UHFFFAOYSA-N
XLogP5.90
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 24989411
ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
CID 143691269
1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
CID 176540623
2-(4-acetamidophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16561278
1-(4-ethyl-2-pyridinyl)-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
CID 24988686
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445
4-(cyclopropanecarbonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 47032802
2-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 42896639
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 126781306
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 24991972) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4N4CCCC4)cc3)cncc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is HEMFLNYEQHXUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-33-23-15-29-13-19(20(23)14-30-33)16-4-7-18(8-5-16)31-24(35)32-21-12-17(25(26,27)28)6-9-22(21)34-10-2-3-11-34/h4-9,12-15H,2-3,10-11H2,1H3,(H2,31,32,35).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 480.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24991972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).