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

C27H32FN5O4 — CID 134504150

IUPACmethyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)C4=CC=CC(C)C4)c(F)c3)n2)C1
InChIInChI=1S/C27H32FN5O4/c1-16-5-3-6-17(11-16)23(15-34)32-26(35)20-9-8-18(12-21(20)28)24-25(29)30-13-22(31-24)19-7-4-10-33(14-19)27(36)37-2/h3,5-6,8-9,12-13,16,19,23,34H,4,7,10-11,14-15H2,1-2H3,(H2,29,30)(H,32,35)/t16?,19?,23-/m1/s1
InChIKeyVXTUNHIMOGHGOK-KNIBVPGVSA-N
MW509.58 g/mol
LogP3.42
Rot. Bonds6

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

methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 134504150) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID134504150
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Namemethyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)C4=CC=CC(C)C4)c(F)c3)n2)C1
InChIInChI=1S/C27H32FN5O4/c1-16-5-3-6-17(11-16)23(15-34)32-26(35)20-9-8-18(12-21(20)28)24-25(29)30-13-22(31-24)19-7-4-10-33(14-19)27(36)37-2/h3,5-6,8-9,12-13,16,19,23,34H,4,7,10-11,14-15H2,1-2H3,(H2,29,30)(H,32,35)/t16?,19?,23-/m1/s1
InChIKeyVXTUNHIMOGHGOK-KNIBVPGVSA-N
XLogP3.42
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 134504150) is methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]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-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)C4=CC=CC(C)C4)c(F)c3)n2)C1.
What is the InChIKey of methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is VXTUNHIMOGHGOK-KNIBVPGVSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-16-5-3-6-17(11-16)23(15-34)32-26(35)20-9-8-18(12-21(20)28)24-25(29)30-13-22(31-24)19-7-4-10-33(14-19)27(36)37-2/h3,5-6,8-9,12-13,16,19,23,34H,4,7,10-11,14-15H2,1-2H3,(H2,29,30)(H,32,35)/t16?,19?,23-/m1/s1.
What are the key properties of methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate?
methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 3.42, 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-(5-methylcyclohexa-1,3-dien-1-yl)ethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134504150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).