N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H29FN6O4S — CID 25229612

IUPACN-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12
InChIInChI=1S/C28H29FN6O4S/c1-3-40(38,39)33-27(36)22-17-31-35-25(22)30-16-23(26(35)32-24-10-9-21(29)15-18(24)2)28(37)34-13-11-20(12-14-34)19-7-5-4-6-8-19/h4-10,15-17,20,32H,3,11-14H2,1-2H3,(H,33,36)
InChIKeyAXDQAVJUMBBBPX-UHFFFAOYSA-N
MW564.64 g/mol
LogP4.02
Rot. Bonds7

About N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 25229612) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID25229612
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC NameN-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12
InChIInChI=1S/C28H29FN6O4S/c1-3-40(38,39)33-27(36)22-17-31-35-25(22)30-16-23(26(35)32-24-10-9-21(29)15-18(24)2)28(37)34-13-11-20(12-14-34)19-7-5-4-6-8-19/h4-10,15-17,20,32H,3,11-14H2,1-2H3,(H,33,36)
InChIKeyAXDQAVJUMBBBPX-UHFFFAOYSA-N
XLogP4.02
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 25229612) is N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12.
What is the InChIKey of N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AXDQAVJUMBBBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-3-40(38,39)33-27(36)22-17-31-35-25(22)30-16-23(26(35)32-24-10-9-21(29)15-18(24)2)28(37)34-13-11-20(12-14-34)19-7-5-4-6-8-19/h4-10,15-17,20,32H,3,11-14H2,1-2H3,(H,33,36).
What are the key properties of N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 25229612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).