6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C27H22F2N8O2S2 — CID 19416609

IUPAC6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3c(C(=O)Nc4c(C(N)=O)sc5nc(C(F)F)cc(-c6ccc(C)s6)c45)cnn23)c(C)n1
InChIInChI=1S/C27H22F2N8O2S2/c1-4-36-11-16(13(3)35-36)18-7-8-31-25-15(10-32-37(18)25)26(39)34-21-20-14(19-6-5-12(2)40-19)9-17(23(28)29)33-27(20)41-22(21)24(30)38/h5-11,23H,4H2,1-3H3,(H2,30,38)(H,34,39)
InChIKeyOEDACTZLDZGSEH-UHFFFAOYSA-N
MW592.66 g/mol
LogP5.86
Rot. Bonds7

About 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19416609) has the molecular formula C27H22F2N8O2S2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19416609
Molecular FormulaC27H22F2N8O2S2
Molecular Weight592.66 g/mol
Exact Mass592.13
IUPAC Name6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCn1cc(-c2ccnc3c(C(=O)Nc4c(C(N)=O)sc5nc(C(F)F)cc(-c6ccc(C)s6)c45)cnn23)c(C)n1
InChIInChI=1S/C27H22F2N8O2S2/c1-4-36-11-16(13(3)35-36)18-7-8-31-25-15(10-32-37(18)25)26(39)34-21-20-14(19-6-5-12(2)40-19)9-17(23(28)29)33-27(20)41-22(21)24(30)38/h5-11,23H,4H2,1-3H3,(H2,30,38)(H,34,39)
InChIKeyOEDACTZLDZGSEH-UHFFFAOYSA-N
XLogP5.86
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19416609) is 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2ccnc3c(C(=O)Nc4c(C(N)=O)sc5nc(C(F)F)cc(-c6ccc(C)s6)c45)cnn23)c(C)n1.
What is the InChIKey of 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is OEDACTZLDZGSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O2S2/c1-4-36-11-16(13(3)35-36)18-7-8-31-25-15(10-32-37(18)25)26(39)34-21-20-14(19-6-5-12(2)40-19)9-17(23(28)29)33-27(20)41-22(21)24(30)38/h5-11,23H,4H2,1-3H3,(H2,30,38)(H,34,39).
What are the key properties of 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19416609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).