6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine

C19H13BrF3N5 — CID 166365756

IUPAC6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine
SMILESFc1ccc(Cn2cc(Nc3nc(C(F)F)nc4ccc(Br)cc34)cn2)cc1
InChIInChI=1S/C19H13BrF3N5/c20-12-3-6-16-15(7-12)18(27-19(26-16)17(22)23)25-14-8-24-28(10-14)9-11-1-4-13(21)5-2-11/h1-8,10,17H,9H2,(H,25,26,27)
InChIKeyVUDVLIGDWJKXCP-UHFFFAOYSA-N
MW448.25 g/mol
LogP5.46
Rot. Bonds5

About 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine

6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine (PubChem CID 166365756) has the molecular formula C19H13BrF3N5 and a molecular weight of 448.25 g/mol. Its IUPAC name is 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine
PubChem CID166365756
Molecular FormulaC19H13BrF3N5
Molecular Weight448.25 g/mol
Exact Mass447.03
IUPAC Name6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine
SMILESFc1ccc(Cn2cc(Nc3nc(C(F)F)nc4ccc(Br)cc34)cn2)cc1
InChIInChI=1S/C19H13BrF3N5/c20-12-3-6-16-15(7-12)18(27-19(26-16)17(22)23)25-14-8-24-28(10-14)9-11-1-4-13(21)5-2-11/h1-8,10,17H,9H2,(H,25,26,27)
InChIKeyVUDVLIGDWJKXCP-UHFFFAOYSA-N
XLogP5.46
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.25
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrazol-4-yl)-2-(difluoromethyl)quinazolin-4-amine
CID 56557436
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
N-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-2-(difluoromethyl)quinazolin-4-amine
CID 133377215
N-(1-benzylpyrazol-4-yl)-2-fluoro-5-methylpyrimidin-4-amine
CID 164643893
2-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
CID 157013114
5-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
CID 141287443
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19410039
6-bromo-N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]quinazolin-4-amine
CID 133446921
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine?
The IUPAC name of 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine (CID 166365756) is 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine is Fc1ccc(Cn2cc(Nc3nc(C(F)F)nc4ccc(Br)cc34)cn2)cc1.
What is the InChIKey of 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine?
The InChIKey is VUDVLIGDWJKXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N5/c20-12-3-6-16-15(7-12)18(27-19(26-16)17(22)23)25-14-8-24-28(10-14)9-11-1-4-13(21)5-2-11/h1-8,10,17H,9H2,(H,25,26,27).
What are the key properties of 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine?
6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine has a molecular weight of 448.25 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 166365756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).