10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

C33H37FN6O2S — CID 58044033

IUPAC10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C33H37FN6O2S/c1-6-22-24(19-11-26(31(41)38(5)17-19)35-29-14-21-18-37(4)9-10-40(21)36-29)12-20(34)13-27(22)39-8-7-23-25-15-33(2,3)16-28(25)43-30(23)32(39)42/h11-14,17H,6-10,15-16,18H2,1-5H3,(H,35,36)
InChIKeyGANCNJAKKGGVHT-UHFFFAOYSA-N
MW600.76 g/mol
LogP5.53
Rot. Bonds5

About 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (PubChem CID 58044033) has the molecular formula C33H37FN6O2S and a molecular weight of 600.76 g/mol. Its IUPAC name is 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.

Molecular Properties

Compound Name10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
PubChem CID58044033
Molecular FormulaC33H37FN6O2S
Molecular Weight600.76 g/mol
Exact Mass600.27
IUPAC Name10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C33H37FN6O2S/c1-6-22-24(19-11-26(31(41)38(5)17-19)35-29-14-21-18-37(4)9-10-40(21)36-29)12-20(34)13-27(22)39-8-7-23-25-15-33(2,3)16-28(25)43-30(23)32(39)42/h11-14,17H,6-10,15-16,18H2,1-5H3,(H,35,36)
InChIKeyGANCNJAKKGGVHT-UHFFFAOYSA-N
XLogP5.53
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The IUPAC name of 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (CID 58044033) is 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.
What is the SMILES notation for 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The canonical SMILES for 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is CCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The InChIKey is GANCNJAKKGGVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O2S/c1-6-22-24(19-11-26(31(41)38(5)17-19)35-29-14-21-18-37(4)9-10-40(21)36-29)12-20(34)13-27(22)39-8-7-23-25-15-33(2,3)16-28(25)43-30(23)32(39)42/h11-14,17H,6-10,15-16,18H2,1-5H3,(H,35,36).
What are the key properties of 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one has a molecular weight of 600.76 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-ethyl-5-fluoro-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is sourced from PubChem (CID 58044033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).