N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide

C26H23F5N6O2 — CID 164917232

IUPACN-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide
SMILESC/C=C\C(=C/NC=O)c1cc2c(NCc3cccc(C(F)(F)CO)c3)nc(C(F)(F)F)nc2c2cnn(C)c12
InChIInChI=1S/C26H23F5N6O2/c1-3-5-16(11-32-14-39)18-9-19-21(20-12-34-37(2)22(18)20)35-24(26(29,30)31)36-23(19)33-10-15-6-4-7-17(8-15)25(27,28)13-38/h3-9,11-12,14,38H,10,13H2,1-2H3,(H,32,39)(H,33,35,36)/b5-3-,16-11+
InChIKeyPCRHHKPXDPDARG-WFMCAJBGSA-N
MW546.50 g/mol
LogP4.89
Rot. Bonds9

About N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide

N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide (PubChem CID 164917232) has the molecular formula C26H23F5N6O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide.

Molecular Properties

Compound NameN-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide
PubChem CID164917232
Molecular FormulaC26H23F5N6O2
Molecular Weight546.50 g/mol
Exact Mass546.18
IUPAC NameN-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide
SMILESC/C=C\C(=C/NC=O)c1cc2c(NCc3cccc(C(F)(F)CO)c3)nc(C(F)(F)F)nc2c2cnn(C)c12
InChIInChI=1S/C26H23F5N6O2/c1-3-5-16(11-32-14-39)18-9-19-21(20-12-34-37(2)22(18)20)35-24(26(29,30)31)36-23(19)33-10-15-6-4-7-17(8-15)25(27,28)13-38/h3-9,11-12,14,38H,10,13H2,1-2H3,(H,32,39)(H,33,35,36)/b5-3-,16-11+
InChIKeyPCRHHKPXDPDARG-WFMCAJBGSA-N
XLogP4.89
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide?
The IUPAC name of N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide (CID 164917232) is N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide.
What is the SMILES notation for N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide?
The canonical SMILES for N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide is C/C=C\C(=C/NC=O)c1cc2c(NCc3cccc(C(F)(F)CO)c3)nc(C(F)(F)F)nc2c2cnn(C)c12.
What is the InChIKey of N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide?
The InChIKey is PCRHHKPXDPDARG-WFMCAJBGSA-N. The full InChI is InChI=1S/C26H23F5N6O2/c1-3-5-16(11-32-14-39)18-9-19-21(20-12-34-37(2)22(18)20)35-24(26(29,30)31)36-23(19)33-10-15-6-4-7-17(8-15)25(27,28)13-38/h3-9,11-12,14,38H,10,13H2,1-2H3,(H,32,39)(H,33,35,36)/b5-3-,16-11+.
What are the key properties of N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide?
N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide has a molecular weight of 546.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-[4-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]penta-1,3-dienyl]formamide is sourced from PubChem (CID 164917232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).