N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

C23H19F4N5O5S — CID 176637667

About N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 176637667) has the molecular formula C23H19F4N5O5S and a molecular weight of 553.49 g/mol. Its IUPAC name is N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
• PubChem CID: 176637667
• Molecular Formula: C23H19F4N5O5S
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.10
• IUPAC Name: N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)Nc1c(-c2ccc(C(F)F)cn2)nn2c1C(=O)N[C@]1(CCOc3cc(F)cc(F)c31)C2
• InChI: InChI=1S/C23H19F4N5O5S/c1-38(35,36)9-16(33)29-19-18(14-3-2-11(8-28-14)21(26)27)31-32-10-23(30-22(34)20(19)32)4-5-37-15-7-12(24)6-13(25)17(15)23/h2-3,6-8,21H,4-5,9-10H2,1H3,(H,29,33)(H,30,34)/t23-/m1/s1
• InChIKey: BVHUMSGWLGHRJM-HSZRJFAPSA-N
• XLogP: 2.57
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (CID 176637667) is N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c(-c2ccc(C(F)F)cn2)nn2c1C(=O)N[C@]1(CCOc3cc(F)cc(F)c31)C2.

What is the InChIKey of N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The InChIKey is BVHUMSGWLGHRJM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19F4N5O5S/c1-38(35,36)9-16(33)29-19-18(14-3-2-11(8-28-14)21(26)27)31-32-10-23(30-22(34)20(19)32)4-5-37-15-7-12(24)6-13(25)17(15)23/h2-3,6-8,21H,4-5,9-10H2,1H3,(H,29,33)(H,30,34)/t23-/m1/s1.

What are the key properties of N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 553.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 176637667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).