methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate

C29H27FN4O5 — CID 139474586

IUPACmethyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12
InChIInChI=1S/C29H27FN4O5/c1-4-23(35)33-16-6-5-8-20(33)28-32-25(27-26(29(36)38-3)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-7-9-21(37-2)24(22)30/h4,7,9-15,17,20H,1,5-6,8,16H2,2-3H3/t20-/m0/s1
InChIKeyPDTDBQPRWJBGOE-FQEVSTJZSA-N
MW530.56 g/mol
LogP5.36
Rot. Bonds7

About methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate

methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate (PubChem CID 139474586) has the molecular formula C29H27FN4O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate
PubChem CID139474586
Molecular FormulaC29H27FN4O5
Molecular Weight530.56 g/mol
Exact Mass530.20
IUPAC Namemethyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12
InChIInChI=1S/C29H27FN4O5/c1-4-23(35)33-16-6-5-8-20(33)28-32-25(27-26(29(36)38-3)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-7-9-21(37-2)24(22)30/h4,7,9-15,17,20H,1,5-6,8,16H2,2-3H3/t20-/m0/s1
InChIKeyPDTDBQPRWJBGOE-FQEVSTJZSA-N
XLogP5.36
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US10676479, Example 95
CID 139346167
3-[[6-(2,3-Dihydro-1-benzofuran-6-yloxy)-1-methylimidazo[4,5-c]pyridin-2-yl]methoxy]benzoic acid
CID 145951689
Ethyl 5-[(2-fluoro-4-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 156019452
N-(4-fluorophenyl)-2-[4-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 16317636
N-(3-fluorophenyl)-2-[4-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 16317639
1-[4-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 118102243
1-[3-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]azetidin-1-yl]ethanone
CID 118102348
1-[(3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 118102366
(S)-1-(2-(1-(4-(2-fluoro-3-methoxyphenoxy)phenyl)-5-methoxyimidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 135337400
(R)-1-(3-(8-ethyl-1-(4-(2-fluoro-3-methoxyphenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 135337410
(R)-1-(3-(5-ethoxy-1-(4-(2-fluoro-3-methoxyphenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)but-2-yn-1-one
CID 135337412
(R,E)-2-(3-(1-(4-(2-Fluoro-3-methoxyphenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile
CID 135337446

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
The IUPAC name of methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate (CID 139474586) is methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
The canonical SMILES for methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2c(C(=O)OC)nccn12.
What is the InChIKey of methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
The InChIKey is PDTDBQPRWJBGOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27FN4O5/c1-4-23(35)33-16-6-5-8-20(33)28-32-25(27-26(29(36)38-3)31-15-17-34(27)28)18-11-13-19(14-12-18)39-22-10-7-9-21(37-2)24(22)30/h4,7,9-15,17,20H,1,5-6,8,16H2,2-3H3/t20-/m0/s1.
What are the key properties of methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate?
methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate has a molecular weight of 530.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazine-8-carboxylate is sourced from PubChem (CID 139474586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).