N-[(4R)-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-ethylsulfonylacetamide

C23H20F3N5O5S — CID 164755148

IUPACN-[(4R)-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-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)cn2)nn2c1C(=O)N[C@@]1(CCOc3cc(F)cc(F)c31)C2
InChIInChI=1S/C23H20F3N5O5S/c1-2-37(34,35)10-17(32)28-20-19(15-4-3-12(24)9-27-15)30-31-11-23(29-22(33)21(20)31)5-6-36-16-8-13(25)7-14(26)18(16)23/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyBDXOYECBEZTSBH-QHCPKHFHSA-N
MW535.50 g/mol
LogP2.16
Rot. Bonds5

About N-[(4R)-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-ethylsulfonylacetamide

N-[(4R)-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-ethylsulfonylacetamide (PubChem CID 164755148) has the molecular formula C23H20F3N5O5S and a molecular weight of 535.50 g/mol. Its IUPAC name is N-[(4R)-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-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[(4R)-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-ethylsulfonylacetamide
PubChem CID164755148
Molecular FormulaC23H20F3N5O5S
Molecular Weight535.50 g/mol
Exact Mass535.11
IUPAC NameN-[(4R)-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-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)cn2)nn2c1C(=O)N[C@@]1(CCOc3cc(F)cc(F)c31)C2
InChIInChI=1S/C23H20F3N5O5S/c1-2-37(34,35)10-17(32)28-20-19(15-4-3-12(24)9-27-15)30-31-11-23(29-22(33)21(20)31)5-6-36-16-8-13(25)7-14(26)18(16)23/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyBDXOYECBEZTSBH-QHCPKHFHSA-N
XLogP2.16
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-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-ethylsulfonylacetamide?
The IUPAC name of N-[(4R)-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-ethylsulfonylacetamide (CID 164755148) is N-[(4R)-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-ethylsulfonylacetamide.
What is the SMILES notation for N-[(4R)-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-ethylsulfonylacetamide?
The canonical SMILES for N-[(4R)-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-ethylsulfonylacetamide is CCS(=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-[(4R)-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-ethylsulfonylacetamide?
The InChIKey is BDXOYECBEZTSBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20F3N5O5S/c1-2-37(34,35)10-17(32)28-20-19(15-4-3-12(24)9-27-15)30-31-11-23(29-22(33)21(20)31)5-6-36-16-8-13(25)7-14(26)18(16)23/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1.
What are the key properties of N-[(4R)-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-ethylsulfonylacetamide?
N-[(4R)-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-ethylsulfonylacetamide has a molecular weight of 535.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-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-ethylsulfonylacetamide is sourced from PubChem (CID 164755148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).