7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one

C20H15Cl2F4N3O2 — CID 148678374

IUPAC7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one
SMILESO=c1c(C(O)N[C@@H](C2CC2)C(F)(F)F)cn(-c2c(F)cccc2Cl)c2nc(Cl)ccc12
InChIInChI=1S/C20H15Cl2F4N3O2/c21-12-2-1-3-13(23)15(12)29-8-11(16(30)10-6-7-14(22)27-18(10)29)19(31)28-17(9-4-5-9)20(24,25)26/h1-3,6-9,17,19,28,31H,4-5H2/t17-,19?/m0/s1
InChIKeyNRCGWPAGXPENQQ-KKFHFHRHSA-N
MW476.26 g/mol
LogP4.75
Rot. Bonds5

About 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one

7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one (PubChem CID 148678374) has the molecular formula C20H15Cl2F4N3O2 and a molecular weight of 476.26 g/mol. Its IUPAC name is 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one
PubChem CID148678374
Molecular FormulaC20H15Cl2F4N3O2
Molecular Weight476.26 g/mol
Exact Mass475.05
IUPAC Name7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one
SMILESO=c1c(C(O)N[C@@H](C2CC2)C(F)(F)F)cn(-c2c(F)cccc2Cl)c2nc(Cl)ccc12
InChIInChI=1S/C20H15Cl2F4N3O2/c21-12-2-1-3-13(23)15(12)29-8-11(16(30)10-6-7-14(22)27-18(10)29)19(31)28-17(9-4-5-9)20(24,25)26/h1-3,6-9,17,19,28,31H,4-5H2/t17-,19?/m0/s1
InChIKeyNRCGWPAGXPENQQ-KKFHFHRHSA-N
XLogP4.75
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one?
The IUPAC name of 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one (CID 148678374) is 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one.
What is the SMILES notation for 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one?
The canonical SMILES for 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one is O=c1c(C(O)N[C@@H](C2CC2)C(F)(F)F)cn(-c2c(F)cccc2Cl)c2nc(Cl)ccc12.
What is the InChIKey of 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one?
The InChIKey is NRCGWPAGXPENQQ-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H15Cl2F4N3O2/c21-12-2-1-3-13(23)15(12)29-8-11(16(30)10-6-7-14(22)27-18(10)29)19(31)28-17(9-4-5-9)20(24,25)26/h1-3,6-9,17,19,28,31H,4-5H2/t17-,19?/m0/s1.
What are the key properties of 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one?
7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one has a molecular weight of 476.26 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-chloro-6-fluorophenyl)-3-[[[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-hydroxymethyl]-1,8-naphthyridin-4-one is sourced from PubChem (CID 148678374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).