N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide

C23H25FN4O3 — CID 121474047

IUPACN-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc([C@@H](CO)NC(=O)c2ccc3cnc(NC4CCOCC4)cc3n2)cc1F
InChIInChI=1S/C23H25FN4O3/c1-14-2-3-15(10-18(14)24)21(13-29)28-23(30)19-5-4-16-12-25-22(11-20(16)27-19)26-17-6-8-31-9-7-17/h2-5,10-12,17,21,29H,6-9,13H2,1H3,(H,25,26)(H,28,30)/t21-/m1/s1
InChIKeyLLRYFJFOCSHUDT-OAQYLSRUSA-N
MW424.48 g/mol
LogP3.13
Rot. Bonds6

About N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide

N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide (PubChem CID 121474047) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
PubChem CID121474047
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc([C@@H](CO)NC(=O)c2ccc3cnc(NC4CCOCC4)cc3n2)cc1F
InChIInChI=1S/C23H25FN4O3/c1-14-2-3-15(10-18(14)24)21(13-29)28-23(30)19-5-4-16-12-25-22(11-20(16)27-19)26-17-6-8-31-9-7-17/h2-5,10-12,17,21,29H,6-9,13H2,1H3,(H,25,26)(H,28,30)/t21-/m1/s1
InChIKeyLLRYFJFOCSHUDT-OAQYLSRUSA-N
XLogP3.13
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide (CID 121474047) is N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide is Cc1ccc([C@@H](CO)NC(=O)c2ccc3cnc(NC4CCOCC4)cc3n2)cc1F.
What is the InChIKey of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
The InChIKey is LLRYFJFOCSHUDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-14-2-3-15(10-18(14)24)21(13-29)28-23(30)19-5-4-16-12-25-22(11-20(16)27-19)26-17-6-8-31-9-7-17/h2-5,10-12,17,21,29H,6-9,13H2,1H3,(H,25,26)(H,28,30)/t21-/m1/s1.
What are the key properties of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 121474047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).