1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea

C24H23F3N6O — CID 175029449

IUPAC1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(C(F)(F)F)c34)cc2)cc1
InChIInChI=1S/C24H23F3N6O/c1-3-33(4-2)18-11-9-17(10-12-18)30-23(34)29-16-7-5-15(6-8-16)19-13-14-28-22-20(19)21(31-32-22)24(25,26)27/h5-14H,3-4H2,1-2H3,(H,28,31,32)(H2,29,30,34)
InChIKeyTYVWOCXOMRFHIF-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.13
Rot. Bonds6

About 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea

1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea (PubChem CID 175029449) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
PubChem CID175029449
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(C(F)(F)F)c34)cc2)cc1
InChIInChI=1S/C24H23F3N6O/c1-3-33(4-2)18-11-9-17(10-12-18)30-23(34)29-16-7-5-15(6-8-16)19-13-14-28-22-20(19)21(31-32-22)24(25,26)27/h5-14H,3-4H2,1-2H3,(H,28,31,32)(H2,29,30,34)
InChIKeyTYVWOCXOMRFHIF-UHFFFAOYSA-N
XLogP6.13
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 24896714
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]acetamide
CID 143593560
1-[4-(diethylamino)phenyl]-3-(trifluoromethyl)urea
CID 108866020
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
CID 11602733
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297
1-[4-(diethylamino)phenyl]-3-(2,5-difluorophenyl)urea
CID 3383505
methyl 2-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetate
CID 146642042
1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641873
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)urea
CID 108866363
2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea (CID 175029449) is 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea is CCN(CC)c1ccc(NC(=O)Nc2ccc(-c3ccnc4n[nH]c(C(F)(F)F)c34)cc2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
The InChIKey is TYVWOCXOMRFHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-3-33(4-2)18-11-9-17(10-12-18)30-23(34)29-16-7-5-15(6-8-16)19-13-14-28-22-20(19)21(31-32-22)24(25,26)27/h5-14H,3-4H2,1-2H3,(H,28,31,32)(H2,29,30,34).
What are the key properties of 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea?
1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea has a molecular weight of 468.48 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea is sourced from PubChem (CID 175029449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).