N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide

C24H24ClF2N3O4S — CID 154991018

About N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide

N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide (PubChem CID 154991018) has the molecular formula C24H24ClF2N3O4S and a molecular weight of 523.99 g/mol. Its IUPAC name is N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide
• PubChem CID: 154991018
• Molecular Formula: C24H24ClF2N3O4S
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide
• SMILES: CS(=O)(=O)c1cncc(C(=O)N2C[C@H]3C[C@H]3[C@@H]2CC(=O)N[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)c1
• InChI: InChI=1S/C24H24ClF2N3O4S/c1-35(33,34)15-4-13(9-28-10-15)24(32)30-11-14-5-16(14)21(30)8-22(31)29-23(12-2-3-12)17-6-20(27)18(25)7-19(17)26/h4,6-7,9-10,12,14,16,21,23H,2-3,5,8,11H2,1H3,(H,29,31)/t14-,16-,21+,23-/m1/s1
• InChIKey: RVMSNKWBUJAGTQ-LTRBUQALSA-N
• XLogP: 3.53
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide?

The IUPAC name of N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide (CID 154991018) is N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide.

What is the SMILES notation for N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide?

The canonical SMILES for N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide is CS(=O)(=O)c1cncc(C(=O)N2C[C@H]3C[C@H]3[C@@H]2CC(=O)N[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)c1.

What is the InChIKey of N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide?

The InChIKey is RVMSNKWBUJAGTQ-LTRBUQALSA-N. The full InChI is InChI=1S/C24H24ClF2N3O4S/c1-35(33,34)15-4-13(9-28-10-15)24(32)30-11-14-5-16(14)21(30)8-22(31)29-23(12-2-3-12)17-6-20(27)18(25)7-19(17)26/h4,6-7,9-10,12,14,16,21,23H,2-3,5,8,11H2,1H3,(H,29,31)/t14-,16-,21+,23-/m1/s1.

What are the key properties of N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide?

N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide has a molecular weight of 523.99 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-[(1R,2S,5S)-3-(5-methylsulfonylpyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexan-2-yl]acetamide is sourced from PubChem (CID 154991018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).