5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile

C31H30N10O4S — CID 67300393

IUPAC5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile
SMILESCCS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(OC)c(C#N)c4)nc3)cnn2c1N
InChIInChI=1S/C31H30N10O4S/c1-3-46(43,44)27-26(19-11-21-6-7-22(12-19)40(21)31(42)29-35-16-36-39-29)38-30-23(15-37-41(30)28(27)33)18-4-8-24(34-14-18)17-5-9-25(45-2)20(10-17)13-32/h4-5,8-10,14-16,19,21-22H,3,6-7,11-12,33H2,1-2H3,(H,35,36,39)
InChIKeyRDRRYCWTWPDQKJ-UHFFFAOYSA-N
MW638.71 g/mol
LogP3.38
Rot. Bonds7

About 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile

5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile (PubChem CID 67300393) has the molecular formula C31H30N10O4S and a molecular weight of 638.71 g/mol. Its IUPAC name is 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile
PubChem CID67300393
Molecular FormulaC31H30N10O4S
Molecular Weight638.71 g/mol
Exact Mass638.22
IUPAC Name5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile
SMILESCCS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(OC)c(C#N)c4)nc3)cnn2c1N
InChIInChI=1S/C31H30N10O4S/c1-3-46(43,44)27-26(19-11-21-6-7-22(12-19)40(21)31(42)29-35-16-36-39-29)38-30-23(15-37-41(30)28(27)33)18-4-8-24(34-14-18)17-5-9-25(45-2)20(10-17)13-32/h4-5,8-10,14-16,19,21-22H,3,6-7,11-12,33H2,1-2H3,(H,35,36,39)
InChIKeyRDRRYCWTWPDQKJ-UHFFFAOYSA-N
XLogP3.38
TPSA198.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile (CID 67300393) is 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile is CCS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(OC)c(C#N)c4)nc3)cnn2c1N.
What is the InChIKey of 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile?
The InChIKey is RDRRYCWTWPDQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N10O4S/c1-3-46(43,44)27-26(19-11-21-6-7-22(12-19)40(21)31(42)29-35-16-36-39-29)38-30-23(15-37-41(30)28(27)33)18-4-8-24(34-14-18)17-5-9-25(45-2)20(10-17)13-32/h4-5,8-10,14-16,19,21-22H,3,6-7,11-12,33H2,1-2H3,(H,35,36,39).
What are the key properties of 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile?
5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile has a molecular weight of 638.71 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[7-amino-6-ethylsulfonyl-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2-methoxybenzonitrile is sourced from PubChem (CID 67300393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).