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-methylsulfonylacetamide

C23H21F2N5O5S — CID 164755204

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-methylsulfonylacetamide
SMILESCc1ccc(-c2nn3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(F)cc(F)c42)C3)nc1
InChIInChI=1S/C23H21F2N5O5S/c1-12-3-4-15(26-9-12)19-20(27-17(31)10-36(2,33)34)21-22(32)28-23(11-30(21)29-19)5-6-35-16-8-13(24)7-14(25)18(16)23/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,27,31)(H,28,32)/t23-/m0/s1
InChIKeyWOTCPQRYNLZHMA-QHCPKHFHSA-N
MW517.51 g/mol
LogP1.94
Rot. Bonds4

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-methylsulfonylacetamide

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-methylsulfonylacetamide (PubChem CID 164755204) has the molecular formula C23H21F2N5O5S and a molecular weight of 517.51 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-methylsulfonylacetamide.

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-methylsulfonylacetamide
PubChem CID164755204
Molecular FormulaC23H21F2N5O5S
Molecular Weight517.51 g/mol
Exact Mass517.12
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-methylsulfonylacetamide
SMILESCc1ccc(-c2nn3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(F)cc(F)c42)C3)nc1
InChIInChI=1S/C23H21F2N5O5S/c1-12-3-4-15(26-9-12)19-20(27-17(31)10-36(2,33)34)21-22(32)28-23(11-30(21)29-19)5-6-35-16-8-13(24)7-14(25)18(16)23/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,27,31)(H,28,32)/t23-/m0/s1
InChIKeyWOTCPQRYNLZHMA-QHCPKHFHSA-N
XLogP1.94
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 51.94
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-methylsulfonylacetamide?
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-methylsulfonylacetamide (CID 164755204) 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-methylsulfonylacetamide.
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-methylsulfonylacetamide?
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-methylsulfonylacetamide is Cc1ccc(-c2nn3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@]2(CCOc4cc(F)cc(F)c42)C3)nc1.
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-methylsulfonylacetamide?
The InChIKey is WOTCPQRYNLZHMA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21F2N5O5S/c1-12-3-4-15(26-9-12)19-20(27-17(31)10-36(2,33)34)21-22(32)28-23(11-30(21)29-19)5-6-35-16-8-13(24)7-14(25)18(16)23/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,27,31)(H,28,32)/t23-/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-methylsulfonylacetamide?
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-methylsulfonylacetamide has a molecular weight of 517.51 g/mol, XLogP of 1.94, 4 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-methylsulfonylacetamide is sourced from PubChem (CID 164755204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).