N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide

C32H32F2N6O4S — CID 177237997

IUPACN-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide
SMILESCCCN(CCCO)C(=O)Cc1ccc(C(=O)Nc2nc3ncc(C#CC4CC4)nc3s2)c(-c2cc(C(F)F)ncc2OC)c1
InChIInChI=1S/C32H32F2N6O4S/c1-3-11-40(12-4-13-41)27(42)15-20-8-10-22(23(14-20)24-16-25(28(33)34)35-18-26(24)44-2)30(43)39-32-38-29-31(45-32)37-21(17-36-29)9-7-19-5-6-19/h8,10,14,16-19,28,41H,3-6,11-13,15H2,1-2H3,(H,36,38,39,43)
InChIKeyWSXFMXRTKILSNN-UHFFFAOYSA-N
MW634.71 g/mol
LogP5.27
Rot. Bonds12

About N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide

N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide (PubChem CID 177237997) has the molecular formula C32H32F2N6O4S and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide
PubChem CID177237997
Molecular FormulaC32H32F2N6O4S
Molecular Weight634.71 g/mol
Exact Mass634.22
IUPAC NameN-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide
SMILESCCCN(CCCO)C(=O)Cc1ccc(C(=O)Nc2nc3ncc(C#CC4CC4)nc3s2)c(-c2cc(C(F)F)ncc2OC)c1
InChIInChI=1S/C32H32F2N6O4S/c1-3-11-40(12-4-13-41)27(42)15-20-8-10-22(23(14-20)24-16-25(28(33)34)35-18-26(24)44-2)30(43)39-32-38-29-31(45-32)37-21(17-36-29)9-7-19-5-6-19/h8,10,14,16-19,28,41H,3-6,11-13,15H2,1-2H3,(H,36,38,39,43)
InChIKeyWSXFMXRTKILSNN-UHFFFAOYSA-N
XLogP5.27
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide?
The IUPAC name of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide (CID 177237997) is N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide is CCCN(CCCO)C(=O)Cc1ccc(C(=O)Nc2nc3ncc(C#CC4CC4)nc3s2)c(-c2cc(C(F)F)ncc2OC)c1.
What is the InChIKey of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide?
The InChIKey is WSXFMXRTKILSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O4S/c1-3-11-40(12-4-13-41)27(42)15-20-8-10-22(23(14-20)24-16-25(28(33)34)35-18-26(24)44-2)30(43)39-32-38-29-31(45-32)37-21(17-36-29)9-7-19-5-6-19/h8,10,14,16-19,28,41H,3-6,11-13,15H2,1-2H3,(H,36,38,39,43).
What are the key properties of N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide?
N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide has a molecular weight of 634.71 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[2-[3-hydroxypropyl(propyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 177237997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).