[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

C32H37ClFN7O3 — CID 166593358

IUPAC[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
SMILESCN[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Nc4nccn5c(-c6ccc(OC)c(F)c6)cnc45)cc3C)CC2)C1.Cl
InChIInChI=1S/C32H36FN7O3.ClH/c1-20-16-23(37-29-30-36-18-27(40(30)15-11-35-29)22-4-7-28(43-3)26(33)17-22)5-6-25(20)32(42)38-12-8-21(9-13-38)31(41)39-14-10-24(19-39)34-2;/h4-7,11,15-18,21,24,34H,8-10,12-14,19H2,1-3H3,(H,35,37);1H/t24-;/m1./s1
InChIKeyBCIXWBHNWYWNIA-GJFSDDNBSA-N
MW622.15 g/mol
LogP4.69
Rot. Bonds7

About [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

[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 (PubChem CID 166593358) has the molecular formula C32H37ClFN7O3 and a molecular weight of 622.15 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166593358
Molecular FormulaC32H37ClFN7O3
Molecular Weight622.15 g/mol
Exact Mass621.26
IUPAC Name[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
SMILESCN[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Nc4nccn5c(-c6ccc(OC)c(F)c6)cnc45)cc3C)CC2)C1.Cl
InChIInChI=1S/C32H36FN7O3.ClH/c1-20-16-23(37-29-30-36-18-27(40(30)15-11-35-29)22-4-7-28(43-3)26(33)17-22)5-6-25(20)32(42)38-12-8-21(9-13-38)31(41)39-14-10-24(19-39)34-2;/h4-7,11,15-18,21,24,34H,8-10,12-14,19H2,1-3H3,(H,35,37);1H/t24-;/m1./s1
InChIKeyBCIXWBHNWYWNIA-GJFSDDNBSA-N
XLogP4.69
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.15
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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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
[(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-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 154943886
(3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 154943498
[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 154943640
1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 175841235
[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 150787408
[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
2-chloro-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
CID 150596520
[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 154943656
2-ethyl-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid
CID 166593371
[2-bromo-4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 154943973

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN[C@@H]1CCN(C(=O)C2CCN(C(=O)c3ccc(Nc4nccn5c(-c6ccc(OC)c(F)c6)cnc45)cc3C)CC2)C1.Cl.
What is the InChIKey of [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?
The InChIKey is BCIXWBHNWYWNIA-GJFSDDNBSA-N. The full InChI is InChI=1S/C32H36FN7O3.ClH/c1-20-16-23(37-29-30-36-18-27(40(30)15-11-35-29)22-4-7-28(43-3)26(33)17-22)5-6-25(20)32(42)38-12-8-21(9-13-38)31(41)39-14-10-24(19-39)34-2;/h4-7,11,15-18,21,24,34H,8-10,12-14,19H2,1-3H3,(H,35,37);1H/t24-;/m1./s1.
What are the key properties of [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?
[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 has a molecular weight of 622.15 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166593358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).