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

C22H22ClFN4O3 — CID 73336033

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2n1
InChIInChI=1S/C22H22ClFN4O3/c23-16-3-1-13(9-17(16)24)20(12-29)28-22(30)18-4-2-14-11-25-21(10-19(14)27-18)26-15-5-7-31-8-6-15/h1-4,9-11,15,20,29H,5-8,12H2,(H,25,26)(H,28,30)/t20-/m1/s1
InChIKeySDLDUDKFDXGWAV-HXUWFJFHSA-N
MW444.89 g/mol
LogP3.48
Rot. Bonds6

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

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide (PubChem CID 73336033) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
PubChem CID73336033
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2n1
InChIInChI=1S/C22H22ClFN4O3/c23-16-3-1-13(9-17(16)24)20(12-29)28-22(30)18-4-2-14-11-25-21(10-19(14)27-18)26-15-5-7-31-8-6-15/h1-4,9-11,15,20,29H,5-8,12H2,(H,25,26)(H,28,30)/t20-/m1/s1
InChIKeySDLDUDKFDXGWAV-HXUWFJFHSA-N
XLogP3.48
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide (CID 73336033) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide is O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2n1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
The InChIKey is SDLDUDKFDXGWAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c23-16-3-1-13(9-17(16)24)20(12-29)28-22(30)18-4-2-14-11-25-21(10-19(14)27-18)26-15-5-7-31-8-6-15/h1-4,9-11,15,20,29H,5-8,12H2,(H,25,26)(H,28,30)/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 73336033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).