2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

C29H35FN6OS — CID 178185295

IUPAC2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](CC)N([C@H](C)c3ccc4nc(C)sc4c3F)C[C@@H]1CC)cc(=O)n2C
InChIInChI=1S/C29H35FN6OS/c1-7-10-13-34-17-25-28(32-34)24(14-26(37)33(25)6)36-16-20(8-2)35(15-21(36)9-3)18(4)22-11-12-23-29(27(22)30)38-19(5)31-23/h11-12,14,17-18,20-21H,8-9,13,15-16H2,1-6H3/t18-,20-,21+/m1/s1
InChIKeyOFAUBBZNMKYNJO-NRSPTQNISA-N
MW534.71 g/mol
LogP5.26
Rot. Bonds6

About 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one

2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 178185295) has the molecular formula C29H35FN6OS and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
PubChem CID178185295
Molecular FormulaC29H35FN6OS
Molecular Weight534.71 g/mol
Exact Mass534.26
IUPAC Name2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](CC)N([C@H](C)c3ccc4nc(C)sc4c3F)C[C@@H]1CC)cc(=O)n2C
InChIInChI=1S/C29H35FN6OS/c1-7-10-13-34-17-25-28(32-34)24(14-26(37)33(25)6)36-16-20(8-2)35(15-21(36)9-3)18(4)22-11-12-23-29(27(22)30)38-19(5)31-23/h11-12,14,17-18,20-21H,8-9,13,15-16H2,1-6H3/t18-,20-,21+/m1/s1
InChIKeyOFAUBBZNMKYNJO-NRSPTQNISA-N
XLogP5.26
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one (CID 178185295) is 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is CC#CCn1cc2c(n1)c(N1C[C@@H](CC)N([C@H](C)c3ccc4nc(C)sc4c3F)C[C@@H]1CC)cc(=O)n2C.
What is the InChIKey of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
The InChIKey is OFAUBBZNMKYNJO-NRSPTQNISA-N. The full InChI is InChI=1S/C29H35FN6OS/c1-7-10-13-34-17-25-28(32-34)24(14-26(37)33(25)6)36-16-20(8-2)35(15-21(36)9-3)18(4)22-11-12-23-29(27(22)30)38-19(5)31-23/h11-12,14,17-18,20-21H,8-9,13,15-16H2,1-6H3/t18-,20-,21+/m1/s1.
What are the key properties of 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one?
2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 534.71 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(7-fluoro-2-methyl-1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 178185295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).