[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride

C27H34Cl2F2N6O3S3 — CID 86597940

IUPAC[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride
SMILESCN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.Cl.Cl
InChIInChI=1S/C27H32F2N6O3S3.2ClH/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29;;/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33);2*1H
InChIKeyITMRYSIUQVOPNF-UHFFFAOYSA-N
MW695.71 g/mol
LogP5.31
Rot. Bonds10

About [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride

[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride (PubChem CID 86597940) has the molecular formula C27H34Cl2F2N6O3S3 and a molecular weight of 695.71 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride
PubChem CID86597940
Molecular FormulaC27H34Cl2F2N6O3S3
Molecular Weight695.71 g/mol
Exact Mass694.12
IUPAC Name[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride
SMILESCN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.Cl.Cl
InChIInChI=1S/C27H32F2N6O3S3.2ClH/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29;;/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33);2*1H
InChIKeyITMRYSIUQVOPNF-UHFFFAOYSA-N
XLogP5.31
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.71
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride?
The IUPAC name of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride (CID 86597940) is [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride.
What is the SMILES notation for [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride?
The canonical SMILES for [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride is CN1CCCC1CCSc1ccc(S(=O)(=O)N2CCC(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)CC2)cn1.Cl.Cl.
What is the InChIKey of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride?
The InChIKey is ITMRYSIUQVOPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3S3.2ClH/c1-34-12-3-4-18(34)11-15-39-22-8-7-19(16-31-22)41(37,38)35-13-9-17(10-14-35)32-27-33-26(30)25(40-27)24(36)23-20(28)5-2-6-21(23)29;;/h2,5-8,16-18H,3-4,9-15,30H2,1H3,(H,32,33);2*1H.
What are the key properties of [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride?
[4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride has a molecular weight of 695.71 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[[6-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride is sourced from PubChem (CID 86597940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).