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

C22H18F3N5O5S — CID 164755208

IUPACN-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)cn2)nn2c1C(=O)N[C@]1(CCOc3cc(F)cc(F)c31)C2
InChIInChI=1S/C22H18F3N5O5S/c1-36(33,34)9-16(31)27-19-18(14-3-2-11(23)8-26-14)29-30-10-22(28-21(32)20(19)30)4-5-35-15-7-12(24)6-13(25)17(15)22/h2-3,6-8H,4-5,9-10H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeyKPBZLNFORICYNK-JOCHJYFZSA-N
MW521.48 g/mol
LogP1.77
Rot. Bonds4

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

N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 164755208) has the molecular formula C22H18F3N5O5S and a molecular weight of 521.48 g/mol. Its IUPAC name is N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID164755208
Molecular FormulaC22H18F3N5O5S
Molecular Weight521.48 g/mol
Exact Mass521.10
IUPAC NameN-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)cn2)nn2c1C(=O)N[C@]1(CCOc3cc(F)cc(F)c31)C2
InChIInChI=1S/C22H18F3N5O5S/c1-36(33,34)9-16(31)27-19-18(14-3-2-11(23)8-26-14)29-30-10-22(28-21(32)20(19)30)4-5-35-15-7-12(24)6-13(25)17(15)22/h2-3,6-8H,4-5,9-10H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeyKPBZLNFORICYNK-JOCHJYFZSA-N
XLogP1.77
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (CID 164755208) is N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-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)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-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(F)cn2)nn2c1C(=O)N[C@]1(CCOc3cc(F)cc(F)c31)C2.
What is the InChIKey of N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is KPBZLNFORICYNK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18F3N5O5S/c1-36(33,34)9-16(31)27-19-18(14-3-2-11(23)8-26-14)29-30-10-22(28-21(32)20(19)30)4-5-35-15-7-12(24)6-13(25)17(15)22/h2-3,6-8H,4-5,9-10H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1.
What are the key properties of N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?
N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 521.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-5,7-difluoro-2'-(5-fluoro-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 164755208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).