2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C34H29N9O5S — CID 154927849

IUPAC2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(NS(=O)(=O)NC2CC2)nn2cccnc12)c1c2c3c(ccc(C#Cc4cnn(C)c4)c3c(=O)n1-c1ccccc1)OC2
InChIInChI=1S/C34H29N9O5S/c1-20(37-33(44)29-31(38-42-16-6-15-35-32(29)42)40-49(46,47)39-23-12-13-23)30-25-19-48-26-14-11-22(10-9-21-17-36-41(2)18-21)27(28(25)26)34(45)43(30)24-7-4-3-5-8-24/h3-8,11,14-18,20,23,39H,12-13,19H2,1-2H3,(H,37,44)(H,38,40)
InChIKeyFFNXTZVEVQCQAQ-UHFFFAOYSA-N
MW675.73 g/mol
LogP2.96
Rot. Bonds8

About 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154927849) has the molecular formula C34H29N9O5S and a molecular weight of 675.73 g/mol. Its IUPAC name is 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID154927849
Molecular FormulaC34H29N9O5S
Molecular Weight675.73 g/mol
Exact Mass675.20
IUPAC Name2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(NS(=O)(=O)NC2CC2)nn2cccnc12)c1c2c3c(ccc(C#Cc4cnn(C)c4)c3c(=O)n1-c1ccccc1)OC2
InChIInChI=1S/C34H29N9O5S/c1-20(37-33(44)29-31(38-42-16-6-15-35-32(29)42)40-49(46,47)39-23-12-13-23)30-25-19-48-26-14-11-22(10-9-21-17-36-41(2)18-21)27(28(25)26)34(45)43(30)24-7-4-3-5-8-24/h3-8,11,14-18,20,23,39H,12-13,19H2,1-2H3,(H,37,44)(H,38,40)
InChIKeyFFNXTZVEVQCQAQ-UHFFFAOYSA-N
XLogP2.96
TPSA166.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.73
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154927849) is 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(NS(=O)(=O)NC2CC2)nn2cccnc12)c1c2c3c(ccc(C#Cc4cnn(C)c4)c3c(=O)n1-c1ccccc1)OC2.
What is the InChIKey of 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FFNXTZVEVQCQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O5S/c1-20(37-33(44)29-31(38-42-16-6-15-35-32(29)42)40-49(46,47)39-23-12-13-23)30-25-19-48-26-14-11-22(10-9-21-17-36-41(2)18-21)27(28(25)26)34(45)43(30)24-7-4-3-5-8-24/h3-8,11,14-18,20,23,39H,12-13,19H2,1-2H3,(H,37,44)(H,38,40).
What are the key properties of 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 675.73 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154927849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).