4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C24H24ClF2N5O3S2 — CID 167020419

IUPAC4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC[C@]12CN(S(C)(=O)=O)C[C@H]1N(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2
InChIInChI=1S/C24H24ClF2N5O3S2/c1-24-12-30(37(2,34)35)11-18(24)31(6-5-28-24)22-15-10-16(25)19(14-4-3-13(26)9-17(14)27)21-20(15)32(7-8-36-21)23(33)29-22/h3-4,9-10,18,28H,5-8,11-12H2,1-2H3/t18-,24+/m1/s1
InChIKeyFZWVRVVFRSAPBH-KOSHJBKYSA-N
MW568.07 g/mol
LogP2.91
Rot. Bonds3

About 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 167020419) has the molecular formula C24H24ClF2N5O3S2 and a molecular weight of 568.07 g/mol. Its IUPAC name is 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID167020419
Molecular FormulaC24H24ClF2N5O3S2
Molecular Weight568.07 g/mol
Exact Mass567.10
IUPAC Name4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC[C@]12CN(S(C)(=O)=O)C[C@H]1N(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2
InChIInChI=1S/C24H24ClF2N5O3S2/c1-24-12-30(37(2,34)35)11-18(24)31(6-5-28-24)22-15-10-16(25)19(14-4-3-13(26)9-17(14)27)21-20(15)32(7-8-36-21)23(33)29-22/h3-4,9-10,18,28H,5-8,11-12H2,1-2H3/t18-,24+/m1/s1
InChIKeyFZWVRVVFRSAPBH-KOSHJBKYSA-N
XLogP2.91
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.07
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 167020419) is 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C[C@]12CN(S(C)(=O)=O)C[C@H]1N(c1nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc14)SCC3)CCN2.
What is the InChIKey of 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is FZWVRVVFRSAPBH-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3S2/c1-24-12-30(37(2,34)35)11-18(24)31(6-5-28-24)22-15-10-16(25)19(14-4-3-13(26)9-17(14)27)21-20(15)32(7-8-36-21)23(33)29-22/h3-4,9-10,18,28H,5-8,11-12H2,1-2H3/t18-,24+/m1/s1.
What are the key properties of 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 568.07 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 167020419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).