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

C28H29ClF2N6O3S — CID 150473184

IUPAC7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
SMILESCCCNS(=O)(=O)c1cnn2c(Nc3cc(C)c(F)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C28H29ClF2N6O3S/c1-3-10-34-41(39,40)25-16-33-37-26(35-24-13-17(2)23(31)14-22(24)29)21(15-32-27(25)37)28(38)36-11-8-19(9-12-36)18-4-6-20(30)7-5-18/h4-7,13-16,19,34-35H,3,8-12H2,1-2H3
InChIKeyHSFXSQXONXXONS-UHFFFAOYSA-N
MW603.10 g/mol
LogP5.42
Rot. Bonds8

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

7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide (PubChem CID 150473184) has the molecular formula C28H29ClF2N6O3S and a molecular weight of 603.10 g/mol. Its IUPAC name is 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide.

Molecular Properties

Compound Name7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
PubChem CID150473184
Molecular FormulaC28H29ClF2N6O3S
Molecular Weight603.10 g/mol
Exact Mass602.17
IUPAC Name7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
SMILESCCCNS(=O)(=O)c1cnn2c(Nc3cc(C)c(F)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C28H29ClF2N6O3S/c1-3-10-34-41(39,40)25-16-33-37-26(35-24-13-17(2)23(31)14-22(24)29)21(15-32-27(25)37)28(38)36-11-8-19(9-12-36)18-4-6-20(30)7-5-18/h4-7,13-16,19,34-35H,3,8-12H2,1-2H3
InChIKeyHSFXSQXONXXONS-UHFFFAOYSA-N
XLogP5.42
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 71179050
7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 151921750
methyl N-[7-(2-chloroanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate
CID 71178953
N-ethylsulfonyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-7-(3-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540620
[7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 141364699
1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea
CID 118412786
[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 67540868
ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541174
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
2-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonylamino]-N,N-dimethylacetamide
CID 118412301

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The IUPAC name of 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide (CID 150473184) is 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide.
What is the SMILES notation for 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The canonical SMILES for 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide is CCCNS(=O)(=O)c1cnn2c(Nc3cc(C)c(F)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?
The InChIKey is HSFXSQXONXXONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6O3S/c1-3-10-34-41(39,40)25-16-33-37-26(35-24-13-17(2)23(31)14-22(24)29)21(15-32-27(25)37)28(38)36-11-8-19(9-12-36)18-4-6-20(30)7-5-18/h4-7,13-16,19,34-35H,3,8-12H2,1-2H3.
What are the key properties of 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?
7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide has a molecular weight of 603.10 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide is sourced from PubChem (CID 150473184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).