N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H20ClF5N6O3S2 — CID 11997909

IUPACN-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(C(F)(F)F)cc5)nc34)c(Cl)s2)CC1
InChIInChI=1S/C24H20ClF5N6O3S2/c1-34-6-8-35(9-7-34)41(38,39)19-11-17(20(25)40-19)33-23(37)15-12-31-36-18(21(26)27)10-16(32-22(15)36)13-2-4-14(5-3-13)24(28,29)30/h2-5,10-12,21H,6-9H2,1H3,(H,33,37)
InChIKeyQAQIDTFMWDDFKJ-UHFFFAOYSA-N
MW635.04 g/mol
LogP5.26
Rot. Bonds6

About N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11997909) has the molecular formula C24H20ClF5N6O3S2 and a molecular weight of 635.04 g/mol. Its IUPAC name is N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11997909
Molecular FormulaC24H20ClF5N6O3S2
Molecular Weight635.04 g/mol
Exact Mass634.06
IUPAC NameN-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(C(F)(F)F)cc5)nc34)c(Cl)s2)CC1
InChIInChI=1S/C24H20ClF5N6O3S2/c1-34-6-8-35(9-7-34)41(38,39)19-11-17(20(25)40-19)33-23(37)15-12-31-36-18(21(26)27)10-16(32-22(15)36)13-2-4-14(5-3-13)24(28,29)30/h2-5,10-12,21H,6-9H2,1H3,(H,33,37)
InChIKeyQAQIDTFMWDDFKJ-UHFFFAOYSA-N
XLogP5.26
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.04
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11997909) is N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(S(=O)(=O)c2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(C(F)(F)F)cc5)nc34)c(Cl)s2)CC1.
What is the InChIKey of N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QAQIDTFMWDDFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF5N6O3S2/c1-34-6-8-35(9-7-34)41(38,39)19-11-17(20(25)40-19)33-23(37)15-12-31-36-18(21(26)27)10-16(32-22(15)36)13-2-4-14(5-3-13)24(28,29)30/h2-5,10-12,21H,6-9H2,1H3,(H,33,37).
What are the key properties of N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 635.04 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-methylpiperazin-1-yl)sulfonylthiophen-3-yl]-7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11997909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).