3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide

C25H27FN6O3S — CID 163419428

IUPAC3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide
SMILESC=Cn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCc3ccccn3)C2=O)cn1
InChIInChI=1S/C25H27FN6O3S/c1-2-31-16-19(14-28-31)15-30-17-20-13-22(36(34,35)29-25(18-26)9-10-25)6-7-23(20)32(24(30)33)12-8-21-5-3-4-11-27-21/h2-7,11,13-14,16,29H,1,8-10,12,15,17-18H2
InChIKeyAHEAAOMLWUPHGJ-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.34
Rot. Bonds10

About 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide

3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide (PubChem CID 163419428) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide
PubChem CID163419428
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide
SMILESC=Cn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCc3ccccn3)C2=O)cn1
InChIInChI=1S/C25H27FN6O3S/c1-2-31-16-19(14-28-31)15-30-17-20-13-22(36(34,35)29-25(18-26)9-10-25)6-7-23(20)32(24(30)33)12-8-21-5-3-4-11-27-21/h2-7,11,13-14,16,29H,1,8-10,12,15,17-18H2
InChIKeyAHEAAOMLWUPHGJ-UHFFFAOYSA-N
XLogP3.34
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
The IUPAC name of 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide (CID 163419428) is 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide.
What is the SMILES notation for 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
The canonical SMILES for 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide is C=Cn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCc3ccccn3)C2=O)cn1.
What is the InChIKey of 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
The InChIKey is AHEAAOMLWUPHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-2-31-16-19(14-28-31)15-30-17-20-13-22(36(34,35)29-25(18-26)9-10-25)6-7-23(20)32(24(30)33)12-8-21-5-3-4-11-27-21/h2-7,11,13-14,16,29H,1,8-10,12,15,17-18H2.
What are the key properties of 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide has a molecular weight of 510.60 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethenylpyrazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide is sourced from PubChem (CID 163419428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).