N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

About N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 175629782) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

Compound Name	N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
PubChem CID	175629782
Molecular Formula	C24H29FN2O4S
Molecular Weight	460.57 g/mol
Exact Mass	460.18
IUPAC Name	N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILES	CC1(C#Cc2cccc(CC3C(NS(C)(=O)=O)C4(CC4)CN3C(=O)[C@H]3CCO3)c2F)CC1
InChI	InChI=1S/C24H29FN2O4S/c1-23(9-10-23)8-6-16-4-3-5-17(20(16)25)14-18-21(26-32(2,29)30)24(11-12-24)15-27(18)22(28)19-7-13-31-19/h3-5,18-19,21,26H,7,9-15H2,1-2H3/t18?,19-,21?/m1/s1
InChIKey	URHQPGMJNCNPJN-OBXNSHGQSA-N
XLogP	2.22
TPSA	75.71 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The IUPAC name of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 175629782) is N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CC1(C#Cc2cccc(CC3C(NS(C)(=O)=O)C4(CC4)CN3C(=O)[C@H]3CCO3)c2F)CC1.

What is the InChIKey of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The InChIKey is URHQPGMJNCNPJN-OBXNSHGQSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-23(9-10-23)8-6-16-4-3-5-17(20(16)25)14-18-21(26-32(2,29)30)24(11-12-24)15-27(18)22(28)19-7-13-31-19/h3-5,18-19,21,26H,7,9-15H2,1-2H3/t18?,19-,21?/m1/s1.

What are the key properties of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 460.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 175629782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).