methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate

C26H27ClFN5O4 — CID 118045997

IUPACmethyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1
InChIInChI=1S/C26H27ClFN5O4/c1-37-26(36)33-9-3-5-17(13-33)21-12-30-24(29)23(31-21)16-7-8-19(20(28)11-16)25(35)32-22(14-34)15-4-2-6-18(27)10-15/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35)/t17?,22-/m1/s1
InChIKeyCBXDALPGBKNFDR-IVAFLUGOSA-N
MW527.98 g/mol
LogP3.93
Rot. Bonds6

About methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate

methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 118045997) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID118045997
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Namemethyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1
InChIInChI=1S/C26H27ClFN5O4/c1-37-26(36)33-9-3-5-17(13-33)21-12-30-24(29)23(31-21)16-7-8-19(20(28)11-16)25(35)32-22(14-34)15-4-2-6-18(27)10-15/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35)/t17?,22-/m1/s1
InChIKeyCBXDALPGBKNFDR-IVAFLUGOSA-N
XLogP3.93
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 53.93
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-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 118045997) is methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1.
What is the InChIKey of methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is CBXDALPGBKNFDR-IVAFLUGOSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-37-26(36)33-9-3-5-17(13-33)21-12-30-24(29)23(31-21)16-7-8-19(20(28)11-16)25(35)32-22(14-34)15-4-2-6-18(27)10-15/h2,4,6-8,10-12,17,22,34H,3,5,9,13-14H2,1H3,(H2,29,30)(H,32,35)/t17?,22-/m1/s1.
What are the key properties of methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate?
methyl 3-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 527.98 g/mol, XLogP of 3.93, 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-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118045997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).