N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide

C29H32F2N6O3S — CID 71179050

IUPACN-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
SMILESCc1ccc(F)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(C)(C)C)cnn23)c1
InChIInChI=1S/C29H32F2N6O3S/c1-18-5-10-23(31)24(15-18)34-26-22(16-32-27-25(17-33-37(26)27)41(39,40)35-29(2,3)4)28(38)36-13-11-20(12-14-36)19-6-8-21(30)9-7-19/h5-10,15-17,20,34-35H,11-14H2,1-4H3
InChIKeyBAPDFLMDWUHEOK-UHFFFAOYSA-N
MW582.68 g/mol
LogP5.16
Rot. Bonds6

About N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide

N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide (PubChem CID 71179050) has the molecular formula C29H32F2N6O3S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
PubChem CID71179050
Molecular FormulaC29H32F2N6O3S
Molecular Weight582.68 g/mol
Exact Mass582.22
IUPAC NameN-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
SMILESCc1ccc(F)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(C)(C)C)cnn23)c1
InChIInChI=1S/C29H32F2N6O3S/c1-18-5-10-23(31)24(15-18)34-26-22(16-32-27-25(17-33-37(26)27)41(39,40)35-29(2,3)4)28(38)36-13-11-20(12-14-36)19-6-8-21(30)9-7-19/h5-10,15-17,20,34-35H,11-14H2,1-4H3
InChIKeyBAPDFLMDWUHEOK-UHFFFAOYSA-N
XLogP5.16
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The IUPAC name of N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide (CID 71179050) is N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide is Cc1ccc(F)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(C)(C)C)cnn23)c1.
What is the InChIKey of N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The InChIKey is BAPDFLMDWUHEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3S/c1-18-5-10-23(31)24(15-18)34-26-22(16-32-27-25(17-33-37(26)27)41(39,40)35-29(2,3)4)28(38)36-13-11-20(12-14-36)19-6-8-21(30)9-7-19/h5-10,15-17,20,34-35H,11-14H2,1-4H3.
What are the key properties of N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide?
N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide has a molecular weight of 582.68 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide is sourced from PubChem (CID 71179050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).