[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride

C30H32ClF2N7O3 — CID 175841216

IUPAC[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CCNC6)CC5)c(C)c4)nccn23)c(F)c1F.Cl
InChIInChI=1S/C30H31F2N7O3.ClH/c1-18-15-20(3-4-21(18)30(41)38-13-11-37(12-14-38)29(40)19-7-8-33-16-19)36-27-28-35-17-23(39(28)10-9-34-27)22-5-6-24(42-2)26(32)25(22)31;/h3-6,9-10,15,17,19,33H,7-8,11-14,16H2,1-2H3,(H,34,36);1H/t19-;/m1./s1
InChIKeyYBSIFIUWHIBWQW-FSRHSHDFSA-N
MW612.08 g/mol
LogP4.05
Rot. Bonds6

About [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride

[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 175841216) has the molecular formula C30H32ClF2N7O3 and a molecular weight of 612.08 g/mol. Its IUPAC name is [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID175841216
Molecular FormulaC30H32ClF2N7O3
Molecular Weight612.08 g/mol
Exact Mass611.22
IUPAC Name[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CCNC6)CC5)c(C)c4)nccn23)c(F)c1F.Cl
InChIInChI=1S/C30H31F2N7O3.ClH/c1-18-15-20(3-4-21(18)30(41)38-13-11-37(12-14-38)29(40)19-7-8-33-16-19)36-27-28-35-17-23(39(28)10-9-34-27)22-5-6-24(42-2)26(32)25(22)31;/h3-6,9-10,15,17,19,33H,7-8,11-14,16H2,1-2H3,(H,34,36);1H/t19-;/m1./s1
InChIKeyYBSIFIUWHIBWQW-FSRHSHDFSA-N
XLogP4.05
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.08
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 149453016
2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid
CID 175841156
[(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-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-4-methylpyrrolidin-2-yl]methanone
CID 154943158
[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methanone
CID 162384548
1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone
CID 147209348
[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
[(2R)-azetidin-2-yl]-[4-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]methanone
CID 154943693
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate
CID 175887967
[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 154959121
N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 166892828
[1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 166593358

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride (CID 175841216) is [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CCNC6)CC5)c(C)c4)nccn23)c(F)c1F.Cl.
What is the InChIKey of [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is YBSIFIUWHIBWQW-FSRHSHDFSA-N. The full InChI is InChI=1S/C30H31F2N7O3.ClH/c1-18-15-20(3-4-21(18)30(41)38-13-11-37(12-14-38)29(40)19-7-8-33-16-19)36-27-28-35-17-23(39(28)10-9-34-27)22-5-6-24(42-2)26(32)25(22)31;/h3-6,9-10,15,17,19,33H,7-8,11-14,16H2,1-2H3,(H,34,36);1H/t19-;/m1./s1.
What are the key properties of [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride?
[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 612.08 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 175841216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).