1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea

C25H22F4N6O — CID 162552273

IUPAC1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)NCc4cc(F)cc(C(F)(F)F)c4)cc3)cc(C3CC3)nc21
InChIInChI=1S/C25H22F4N6O/c1-35-23-21(22(30)34-35)19(11-20(33-23)15-2-3-15)14-4-6-18(7-5-14)32-24(36)31-12-13-8-16(25(27,28)29)10-17(26)9-13/h4-11,15H,2-3,12H2,1H3,(H2,30,34)(H2,31,32,36)
InChIKeyHGUSNEQZMQKLEX-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.57
Rot. Bonds5

About 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea

1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 162552273) has the molecular formula C25H22F4N6O and a molecular weight of 498.48 g/mol. Its IUPAC name is 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID162552273
Molecular FormulaC25H22F4N6O
Molecular Weight498.48 g/mol
Exact Mass498.18
IUPAC Name1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)NCc4cc(F)cc(C(F)(F)F)c4)cc3)cc(C3CC3)nc21
InChIInChI=1S/C25H22F4N6O/c1-35-23-21(22(30)34-35)19(11-20(33-23)15-2-3-15)14-4-6-18(7-5-14)32-24(36)31-12-13-8-16(25(27,28)29)10-17(26)9-13/h4-11,15H,2-3,12H2,1H3,(H2,30,34)(H2,31,32,36)
InChIKeyHGUSNEQZMQKLEX-UHFFFAOYSA-N
XLogP5.57
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea (CID 162552273) is 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is Cn1nc(N)c2c(-c3ccc(NC(=O)NCc4cc(F)cc(C(F)(F)F)c4)cc3)cc(C3CC3)nc21.
What is the InChIKey of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is HGUSNEQZMQKLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O/c1-35-23-21(22(30)34-35)19(11-20(33-23)15-2-3-15)14-4-6-18(7-5-14)32-24(36)31-12-13-8-16(25(27,28)29)10-17(26)9-13/h4-11,15H,2-3,12H2,1H3,(H2,30,34)(H2,31,32,36).
What are the key properties of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea?
1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 498.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 162552273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).