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

C24H27FN6O3S — CID 134169739

IUPACN-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide
SMILESCn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCc3ccccn3)C2=O)cn1
InChIInChI=1S/C24H27FN6O3S/c1-29-14-18(13-27-29)15-30-16-19-12-21(35(33,34)28-24(17-25)8-9-24)5-6-22(19)31(23(30)32)11-7-20-4-2-3-10-26-20/h2-6,10,12-14,28H,7-9,11,15-17H2,1H3
InChIKeyCKSOLPFZQODJBP-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.78
Rot. Bonds9

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

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide (PubChem CID 134169739) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide
PubChem CID134169739
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide
SMILESCn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCc3ccccn3)C2=O)cn1
InChIInChI=1S/C24H27FN6O3S/c1-29-14-18(13-27-29)15-30-16-19-12-21(35(33,34)28-24(17-25)8-9-24)5-6-22(19)31(23(30)32)11-7-20-4-2-3-10-26-20/h2-6,10,12-14,28H,7-9,11,15-17H2,1H3
InChIKeyCKSOLPFZQODJBP-UHFFFAOYSA-N
XLogP2.78
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide (CID 134169739) is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide is Cn1cc(CN2Cc3cc(S(=O)(=O)NC4(CF)CC4)ccc3N(CCc3ccccn3)C2=O)cn1.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
The InChIKey is CKSOLPFZQODJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-29-14-18(13-27-29)15-30-16-19-12-21(35(33,34)28-24(17-25)8-9-24)5-6-22(19)31(23(30)32)11-7-20-4-2-3-10-26-20/h2-6,10,12-14,28H,7-9,11,15-17H2,1H3.
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide has a molecular weight of 498.58 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2-oxo-1-(2-pyridin-2-ylethyl)-4H-quinazoline-6-sulfonamide is sourced from PubChem (CID 134169739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).