[4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride

C27H33ClF2N6O4S2 — CID 87955379

IUPAC[4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
SMILESCl.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(CCN4CCC[C@H]4CO)nc3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C27H32F2N6O4S2.ClH/c28-21-4-1-5-22(29)23(21)24(37)25-26(30)33-27(40-25)32-18-9-13-35(14-10-18)41(38,39)20-7-6-17(31-15-20)8-12-34-11-2-3-19(34)16-36;/h1,4-7,15,18-19,36H,2-3,8-14,16,30H2,(H,32,33);1H/t19-;/m0./s1
InChIKeyFVLSESGLJSTMTQ-FYZYNONXSA-N
MW643.18 g/mol
LogP3.32
Rot. Bonds10

About [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride

[4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride (PubChem CID 87955379) has the molecular formula C27H33ClF2N6O4S2 and a molecular weight of 643.18 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
PubChem CID87955379
Molecular FormulaC27H33ClF2N6O4S2
Molecular Weight643.18 g/mol
Exact Mass642.17
IUPAC Name[4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
SMILESCl.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(CCN4CCC[C@H]4CO)nc3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C27H32F2N6O4S2.ClH/c28-21-4-1-5-22(29)23(21)24(37)25-26(30)33-27(40-25)32-18-9-13-35(14-10-18)41(38,39)20-7-6-17(31-15-20)8-12-34-11-2-3-19(34)16-36;/h1,4-7,15,18-19,36H,2-3,8-14,16,30H2,(H,32,33);1H/t19-;/m0./s1
InChIKeyFVLSESGLJSTMTQ-FYZYNONXSA-N
XLogP3.32
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.18
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride with MolForge

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Related Compounds

[4-Amino-2-[[1-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 9894002
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 9984003
[4-Amino-2-[[1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 9985617
[4-amino-2-[[1-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 9985887
[4-Amino-2-[[1-[[6-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10008447
[4-Amino-2-[[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10053633
[4-Amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10326605
[4-Amino-2-[[1-[[6-[3-(dimethylamino)propylsulfanyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10348511
[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
CID 10438891
[4-Amino-2-[[1-[(6-pyridin-3-yl-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10482839
6-[[4-Amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-sulfonamide
CID 11742342
[4-Amino-2-[[1-(2-pyrrol-1-ylethylsulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 60005399

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
The IUPAC name of [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride (CID 87955379) is [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride is Cl.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(CCN4CCC[C@H]4CO)nc3)CC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
The InChIKey is FVLSESGLJSTMTQ-FYZYNONXSA-N. The full InChI is InChI=1S/C27H32F2N6O4S2.ClH/c28-21-4-1-5-22(29)23(21)24(37)25-26(30)33-27(40-25)32-18-9-13-35(14-10-18)41(38,39)20-7-6-17(31-15-20)8-12-34-11-2-3-19(34)16-36;/h1,4-7,15,18-19,36H,2-3,8-14,16,30H2,(H,32,33);1H/t19-;/m0./s1.
What are the key properties of [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?
[4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride has a molecular weight of 643.18 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 87955379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).