N-[(4R)-5,7-difluoro-2'-(5-methyl-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-ethylsulfonylacetamide

C24H23F2N5O5S — CID 164755123

IUPACN-[(4R)-5,7-difluoro-2'-(5-methyl-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(C)cn2)nn2c1C(=O)N[C@@]1(CCOc3cc(F)cc(F)c31)C2
InChIInChI=1S/C24H23F2N5O5S/c1-3-37(34,35)11-18(32)28-21-20(16-5-4-13(2)10-27-16)30-31-12-24(29-23(33)22(21)31)6-7-36-17-9-14(25)8-15(26)19(17)24/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyBDPPCRYDYJCWKW-DEOSSOPVSA-N
MW531.54 g/mol
LogP2.33
Rot. Bonds5

About N-[(4R)-5,7-difluoro-2'-(5-methyl-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-methyl-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-ethylsulfonylacetamide (PubChem CID 164755123) has the molecular formula C24H23F2N5O5S and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[(4R)-5,7-difluoro-2'-(5-methyl-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-methyl-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-ethylsulfonylacetamide
PubChem CID164755123
Molecular FormulaC24H23F2N5O5S
Molecular Weight531.54 g/mol
Exact Mass531.14
IUPAC NameN-[(4R)-5,7-difluoro-2'-(5-methyl-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(C)cn2)nn2c1C(=O)N[C@@]1(CCOc3cc(F)cc(F)c31)C2
InChIInChI=1S/C24H23F2N5O5S/c1-3-37(34,35)11-18(32)28-21-20(16-5-4-13(2)10-27-16)30-31-12-24(29-23(33)22(21)31)6-7-36-17-9-14(25)8-15(26)19(17)24/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyBDPPCRYDYJCWKW-DEOSSOPVSA-N
XLogP2.33
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 52.33
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-methyl-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-methyl-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-ethylsulfonylacetamide (CID 164755123) is N-[(4R)-5,7-difluoro-2'-(5-methyl-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-methyl-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-methyl-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(C)cn2)nn2c1C(=O)N[C@@]1(CCOc3cc(F)cc(F)c31)C2.
What is the InChIKey of N-[(4R)-5,7-difluoro-2'-(5-methyl-2-pyridinyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-ethylsulfonylacetamide?
The InChIKey is BDPPCRYDYJCWKW-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23F2N5O5S/c1-3-37(34,35)11-18(32)28-21-20(16-5-4-13(2)10-27-16)30-31-12-24(29-23(33)22(21)31)6-7-36-17-9-14(25)8-15(26)19(17)24/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,28,32)(H,29,33)/t24-/m0/s1.
What are the key properties of N-[(4R)-5,7-difluoro-2'-(5-methyl-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-methyl-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 531.54 g/mol, XLogP of 2.33, 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-methyl-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 164755123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).