methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate

C26H28FN5O4 — CID 118054642

IUPACmethyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)CC1
InChIInChI=1S/C26H28FN5O4/c1-36-26(35)32-11-9-17(10-12-32)21-14-29-24(28)23(30-21)18-7-8-19(20(27)13-18)25(34)31-22(15-33)16-5-3-2-4-6-16/h2-8,13-14,17,22,33H,9-12,15H2,1H3,(H2,28,29)(H,31,34)/t22-/m1/s1
InChIKeyOQMILKADYMXVNT-JOCHJYFZSA-N
MW493.54 g/mol
LogP3.27
Rot. Bonds6

About methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate

methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 118054642) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID118054642
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Namemethyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)CC1
InChIInChI=1S/C26H28FN5O4/c1-36-26(35)32-11-9-17(10-12-32)21-14-29-24(28)23(30-21)18-7-8-19(20(27)13-18)25(34)31-22(15-33)16-5-3-2-4-6-16/h2-8,13-14,17,22,33H,9-12,15H2,1H3,(H2,28,29)(H,31,34)/t22-/m1/s1
InChIKeyOQMILKADYMXVNT-JOCHJYFZSA-N
XLogP3.27
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Rineterkib
CID 118045847
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71711913
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 71712052
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 71712053
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 71712054
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 71712056
[4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 71712124
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-morpholino-methanone
CID 72711191
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761521
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761563
(4-Aminopiperidin-1-yl)-[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanone
CID 89762550

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 118054642) is methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)CC1.
What is the InChIKey of methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is OQMILKADYMXVNT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-36-26(35)32-11-9-17(10-12-32)21-14-29-24(28)23(30-21)18-7-8-19(20(27)13-18)25(34)31-22(15-33)16-5-3-2-4-6-16/h2-8,13-14,17,22,33H,9-12,15H2,1H3,(H2,28,29)(H,31,34)/t22-/m1/s1.
What are the key properties of methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118054642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).