N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide

C27H23FN4O3 — CID 90040285

IUPACN-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide
SMILESCCOc1cnc(-c2ccc([C@@]3(NC(=O)c4ccc(F)cc4)CCOc4cccnc43)cc2)cn1
InChIInChI=1S/C27H23FN4O3/c1-2-34-24-17-30-22(16-31-24)18-5-9-20(10-6-18)27(13-15-35-23-4-3-14-29-25(23)27)32-26(33)19-7-11-21(28)12-8-19/h3-12,14,16-17H,2,13,15H2,1H3,(H,32,33)/t27-/m0/s1
InChIKeyRRNOKHQVZUMWAC-MHZLTWQESA-N
MW470.50 g/mol
LogP4.53
Rot. Bonds6

About N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide

N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide (PubChem CID 90040285) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide
PubChem CID90040285
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC NameN-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide
SMILESCCOc1cnc(-c2ccc([C@@]3(NC(=O)c4ccc(F)cc4)CCOc4cccnc43)cc2)cn1
InChIInChI=1S/C27H23FN4O3/c1-2-34-24-17-30-22(16-31-24)18-5-9-20(10-6-18)27(13-15-35-23-4-3-14-29-25(23)27)32-26(33)19-7-11-21(28)12-8-19/h3-12,14,16-17H,2,13,15H2,1H3,(H,32,33)/t27-/m0/s1
InChIKeyRRNOKHQVZUMWAC-MHZLTWQESA-N
XLogP4.53
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide (CID 90040285) is N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide is CCOc1cnc(-c2ccc([C@@]3(NC(=O)c4ccc(F)cc4)CCOc4cccnc43)cc2)cn1.
What is the InChIKey of N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide?
The InChIKey is RRNOKHQVZUMWAC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-2-34-24-17-30-22(16-31-24)18-5-9-20(10-6-18)27(13-15-35-23-4-3-14-29-25(23)27)32-26(33)19-7-11-21(28)12-8-19/h3-12,14,16-17H,2,13,15H2,1H3,(H,32,33)/t27-/m0/s1.
What are the key properties of N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide?
N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide has a molecular weight of 470.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[4-(5-ethoxypyrazin-2-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 90040285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).