N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide

C20H23FN4O4 — CID 54645303

IUPACN-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1cnccn1
InChIInChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)25-16-6-5-13(29-18(16)12-26)7-8-24-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,28)(H,25,27)/t13-,16+,18+/m1/s1
InChIKeyLRQPGNVWKLSMBR-SKDZVZGDSA-N
MW402.43 g/mol
LogP1.07
Rot. Bonds7

About N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide

N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 54645303) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
PubChem CID54645303
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC NameN-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1cnccn1
InChIInChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)25-16-6-5-13(29-18(16)12-26)7-8-24-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,28)(H,25,27)/t13-,16+,18+/m1/s1
InChIKeyLRQPGNVWKLSMBR-SKDZVZGDSA-N
XLogP1.07
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide (CID 54645303) is N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide is O=C(NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1cnccn1.
What is the InChIKey of N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is LRQPGNVWKLSMBR-SKDZVZGDSA-N. The full InChI is InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)25-16-6-5-13(29-18(16)12-26)7-8-24-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,28)(H,25,27)/t13-,16+,18+/m1/s1.
What are the key properties of N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide?
N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 54645303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).