[4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate

C31H33F2N7O6S — CID 154943472

IUPAC[4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OS(C)(=O)=O)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1
InChIInChI=1S/C31H33F2N7O6S/c1-3-18-14-19(4-5-21(18)30(42)38-10-12-39(13-11-38)31(43)23-15-20(41)16-35-23)37-28-29-36-17-24(40(29)9-8-34-28)22-6-7-25(27(33)26(22)32)46-47(2,44)45/h4-9,14,17,20,23,35,41H,3,10-13,15-16H2,1-2H3,(H,34,37)/t20-,23+/m1/s1
InChIKeyAZHGVBUYNZRPDZ-OFNKIYASSA-N
MW669.71 g/mol
LogP2.33
Rot. Bonds8

About [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate

[4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate (PubChem CID 154943472) has the molecular formula C31H33F2N7O6S and a molecular weight of 669.71 g/mol. Its IUPAC name is [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate
PubChem CID154943472
Molecular FormulaC31H33F2N7O6S
Molecular Weight669.71 g/mol
Exact Mass669.22
IUPAC Name[4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OS(C)(=O)=O)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1
InChIInChI=1S/C31H33F2N7O6S/c1-3-18-14-19(4-5-21(18)30(42)38-10-12-39(13-11-38)31(43)23-15-20(41)16-35-23)37-28-29-36-17-24(40(29)9-8-34-28)22-6-7-25(27(33)26(22)32)46-47(2,44)45/h4-9,14,17,20,23,35,41H,3,10-13,15-16H2,1-2H3,(H,34,37)/t20-,23+/m1/s1
InChIKeyAZHGVBUYNZRPDZ-OFNKIYASSA-N
XLogP2.33
TPSA158.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 157025367
[4-[4-[[3-(3-chloro-2-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 147359083
[4-[2-ethyl-4-[[3-[6-(1-fluoroethyl)-3-(methoxymethyl)-2,3-dihydropyridin-5-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 166818098
2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
CID 154943483
[4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 168822317
[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 154959121
(2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156780651
N-(2-aminocyclopropyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 166586233
2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
CID 151195187
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone
CID 166522263
[(1R,2S,5S)-3-azabicyclo[3.1.0]hexan-2-yl]-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]methanone
CID 156782118
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]benzamide;hydrochloride
CID 166579773

Frequently Asked Questions

What is the IUPAC name of [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate?
The IUPAC name of [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate (CID 154943472) is [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate.
What is the SMILES notation for [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate?
The canonical SMILES for [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate is CCc1cc(Nc2nccn3c(-c4ccc(OS(C)(=O)=O)c(F)c4F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1.
What is the InChIKey of [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate?
The InChIKey is AZHGVBUYNZRPDZ-OFNKIYASSA-N. The full InChI is InChI=1S/C31H33F2N7O6S/c1-3-18-14-19(4-5-21(18)30(42)38-10-12-39(13-11-38)31(43)23-15-20(41)16-35-23)37-28-29-36-17-24(40(29)9-8-34-28)22-6-7-25(27(33)26(22)32)46-47(2,44)45/h4-9,14,17,20,23,35,41H,3,10-13,15-16H2,1-2H3,(H,34,37)/t20-,23+/m1/s1.
What are the key properties of [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate?
[4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate has a molecular weight of 669.71 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[3-ethyl-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenyl] methanesulfonate is sourced from PubChem (CID 154943472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).