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

C29H31FN6O5S — CID 67541217

IUPACN-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC(c4ccc(OC)cc4)CC3)cnc12
InChIInChI=1S/C29H31FN6O5S/c1-4-42(39,40)34-28(37)22-17-32-36-26(22)31-16-23(27(36)33-25-15-18(2)5-10-24(25)30)29(38)35-13-11-20(12-14-35)19-6-8-21(41-3)9-7-19/h5-10,15-17,20,33H,4,11-14H2,1-3H3,(H,34,37)
InChIKeyGDPHRMMJWMQSAA-UHFFFAOYSA-N
MW594.67 g/mol
LogP4.03
Rot. Bonds8

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

N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67541217) has the molecular formula C29H31FN6O5S and a molecular weight of 594.67 g/mol. Its IUPAC name is N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID67541217
Molecular FormulaC29H31FN6O5S
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC NameN-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC(c4ccc(OC)cc4)CC3)cnc12
InChIInChI=1S/C29H31FN6O5S/c1-4-42(39,40)34-28(37)22-17-32-36-26(22)31-16-23(27(36)33-25-15-18(2)5-10-24(25)30)29(38)35-13-11-20(12-14-35)19-6-8-21(41-3)9-7-19/h5-10,15-17,20,33H,4,11-14H2,1-3H3,(H,34,37)
InChIKeyGDPHRMMJWMQSAA-UHFFFAOYSA-N
XLogP4.03
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67541217) is N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)NC(=O)c1cnn2c(Nc3cc(C)ccc3F)c(C(=O)N3CCC(c4ccc(OC)cc4)CC3)cnc12.
What is the InChIKey of N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GDPHRMMJWMQSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O5S/c1-4-42(39,40)34-28(37)22-17-32-36-26(22)31-16-23(27(36)33-25-15-18(2)5-10-24(25)30)29(38)35-13-11-20(12-14-35)19-6-8-21(41-3)9-7-19/h5-10,15-17,20,33H,4,11-14H2,1-3H3,(H,34,37).
What are the key properties of N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-7-(2-fluoro-5-methylanilino)-6-[4-(4-methoxyphenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67541217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).