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

C26H28FN5O4 — CID 118045405

IUPACmethyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1
InChIInChI=1S/C26H28FN5O4/c1-36-26(35)32-11-5-8-18(14-32)21-13-29-24(28)23(30-21)17-9-10-19(20(27)12-17)25(34)31-22(15-33)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34)/t18?,22-/m1/s1
InChIKeySCSMELBGNCRFLF-LMNIDFBRSA-N
MW493.54 g/mol
LogP3.27
Rot. Bonds6

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

methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 118045405) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID118045405
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Namemethyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1
InChIInChI=1S/C26H28FN5O4/c1-36-26(35)32-11-5-8-18(14-32)21-13-29-24(28)23(30-21)17-9-10-19(20(27)12-17)25(34)31-22(15-33)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34)/t18?,22-/m1/s1
InChIKeySCSMELBGNCRFLF-LMNIDFBRSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 118045405) is methyl 3-[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 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)C1.
What is the InChIKey of methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is SCSMELBGNCRFLF-LMNIDFBRSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-36-26(35)32-11-5-8-18(14-32)21-13-29-24(28)23(30-21)17-9-10-19(20(27)12-17)25(34)31-22(15-33)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18,22,33H,5,8,11,14-15H2,1H3,(H2,28,29)(H,31,34)/t18?,22-/m1/s1.
What are the key properties of methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
methyl 3-[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 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118045405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).