(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide

C22H22FN5O2 — CID 171466616

IUPAC(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3nccn3c2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C22H22FN5O2/c23-19-11-15(17-4-5-21-26-7-8-28(21)14-17)2-3-16(19)10-18(12-24)27-22(29)20-13-25-6-1-9-30-20/h2-5,7-8,11,14,18,20,25H,1,6,9-10,13H2,(H,27,29)/t18-,20-/m0/s1
InChIKeyHTAFAXQYBAZYKM-ICSRJNTNSA-N
MW407.45 g/mol
LogP2.07
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 171466616) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID171466616
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3nccn3c2)cc1F)NC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C22H22FN5O2/c23-19-11-15(17-4-5-21-26-7-8-28(21)14-17)2-3-16(19)10-18(12-24)27-22(29)20-13-25-6-1-9-30-20/h2-5,7-8,11,14,18,20,25H,1,6,9-10,13H2,(H,27,29)/t18-,20-/m0/s1
InChIKeyHTAFAXQYBAZYKM-ICSRJNTNSA-N
XLogP2.07
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide (CID 171466616) is (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3nccn3c2)cc1F)NC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is HTAFAXQYBAZYKM-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-19-11-15(17-4-5-21-26-7-8-28(21)14-17)2-3-16(19)10-18(12-24)27-22(29)20-13-25-6-1-9-30-20/h2-5,7-8,11,14,18,20,25H,1,6,9-10,13H2,(H,27,29)/t18-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-(2-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 171466616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).