[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

C30H31ClFN7O4 — CID 147359083

IUPAC[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
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6C[C@@H](O)CN6)CC5)c(C)c4)nccn23)c(F)c1Cl
InChIInChI=1S/C30H31ClFN7O4/c1-17-13-18(3-4-20(17)29(41)37-9-11-38(12-10-37)30(42)22-14-19(40)15-34-22)36-27-28-35-16-23(39(28)8-7-33-27)21-5-6-24(43-2)25(31)26(21)32/h3-8,13,16,19,22,34,40H,9-12,14-15H2,1-2H3,(H,33,36)/t19-,22?/m1/s1
InChIKeyDGWQHTMSGWOLKT-LCQOSCCDSA-N
MW608.07 g/mol
LogP3.26
Rot. Bonds6

About [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

[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 (PubChem CID 147359083) has the molecular formula C30H31ClFN7O4 and a molecular weight of 608.07 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID147359083
Molecular FormulaC30H31ClFN7O4
Molecular Weight608.07 g/mol
Exact Mass607.21
IUPAC Name[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
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6C[C@@H](O)CN6)CC5)c(C)c4)nccn23)c(F)c1Cl
InChIInChI=1S/C30H31ClFN7O4/c1-17-13-18(3-4-20(17)29(41)37-9-11-38(12-10-37)30(42)22-14-19(40)15-34-22)36-27-28-35-16-23(39(28)8-7-33-27)21-5-6-24(43-2)25(31)26(21)32/h3-8,13,16,19,22,34,40H,9-12,14-15H2,1-2H3,(H,33,36)/t19-,22?/m1/s1
InChIKeyDGWQHTMSGWOLKT-LCQOSCCDSA-N
XLogP3.26
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.07
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
[(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
[(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
[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-[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
(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
[(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
[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
N-(3-acetamidocyclobutyl)-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 166892828

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)C6C[C@@H](O)CN6)CC5)c(C)c4)nccn23)c(F)c1Cl.
What is the InChIKey of [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?
The InChIKey is DGWQHTMSGWOLKT-LCQOSCCDSA-N. The full InChI is InChI=1S/C30H31ClFN7O4/c1-17-13-18(3-4-20(17)29(41)37-9-11-38(12-10-37)30(42)22-14-19(40)15-34-22)36-27-28-35-16-23(39(28)8-7-33-27)21-5-6-24(43-2)25(31)26(21)32/h3-8,13,16,19,22,34,40H,9-12,14-15H2,1-2H3,(H,33,36)/t19-,22?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 608.07 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 147359083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).