[(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

C31H31F2N7O3 — CID 156782118

IUPAC[(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
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@H]6NC[C@H]7C[C@H]76)CC5)c(C)c4)nccn23)c(F)c1F
InChIInChI=1S/C31H31F2N7O3/c1-17-13-19(3-4-20(17)30(41)38-9-11-39(12-10-38)31(42)27-22-14-18(22)15-35-27)37-28-29-36-16-23(40(29)8-7-34-28)21-5-6-24(43-2)26(33)25(21)32/h3-8,13,16,18,22,27,35H,9-12,14-15H2,1-2H3,(H,34,37)/t18-,22-,27+/m1/s1
InChIKeyYVLFISKLFHDWSL-RKQHAZBESA-N
MW587.63 g/mol
LogP3.63
Rot. Bonds6

About [(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

[(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 (PubChem CID 156782118) has the molecular formula C31H31F2N7O3 and a molecular weight of 587.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156782118
Molecular FormulaC31H31F2N7O3
Molecular Weight587.63 g/mol
Exact Mass587.25
IUPAC Name[(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
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@H]6NC[C@H]7C[C@H]76)CC5)c(C)c4)nccn23)c(F)c1F
InChIInChI=1S/C31H31F2N7O3/c1-17-13-19(3-4-20(17)30(41)38-9-11-39(12-10-38)31(42)27-22-14-18(22)15-35-27)37-28-29-36-16-23(40(29)8-7-34-28)21-5-6-24(43-2)26(33)25(21)32/h3-8,13,16,18,22,27,35H,9-12,14-15H2,1-2H3,(H,34,37)/t18-,22-,27+/m1/s1
InChIKeyYVLFISKLFHDWSL-RKQHAZBESA-N
XLogP3.63
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[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
[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
[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
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-[[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
N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 166892828
[(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
2-[2,3-difluoro-4-[8-[4-[4-[(2S,4S)-4-hydroxy-4-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile
CID 154943427
(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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@H]6NC[C@H]7C[C@H]76)CC5)c(C)c4)nccn23)c(F)c1F.
What is the InChIKey of [(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?
The InChIKey is YVLFISKLFHDWSL-RKQHAZBESA-N. The full InChI is InChI=1S/C31H31F2N7O3/c1-17-13-19(3-4-20(17)30(41)38-9-11-39(12-10-38)31(42)27-22-14-18(22)15-35-27)37-28-29-36-16-23(40(29)8-7-34-28)21-5-6-24(43-2)26(33)25(21)32/h3-8,13,16,18,22,27,35H,9-12,14-15H2,1-2H3,(H,34,37)/t18-,22-,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 587.63 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156782118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).