(2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one

C26H27F3N6O2 — CID 166585282

IUPAC(2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncc(C(F)F)cn5)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C26H27F3N6O2/c1-14(18-9-21(37-3)30-12-20(18)27)25(36)35-7-6-26(13-35)5-4-16-8-19(15(2)33-23(16)34-26)24-31-10-17(11-32-24)22(28)29/h8-12,14,22H,4-7,13H2,1-3H3,(H,33,34)/t14-,26+/m1/s1
InChIKeyUJIMEFKXMIEOIH-PTFIGZPYSA-N
MW512.54 g/mol
LogP4.46
Rot. Bonds5

About (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one

(2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one (PubChem CID 166585282) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
PubChem CID166585282
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name(2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncc(C(F)F)cn5)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C26H27F3N6O2/c1-14(18-9-21(37-3)30-12-20(18)27)25(36)35-7-6-26(13-35)5-4-16-8-19(15(2)33-23(16)34-26)24-31-10-17(11-32-24)22(28)29/h8-12,14,22H,4-7,13H2,1-3H3,(H,33,34)/t14-,26+/m1/s1
InChIKeyUJIMEFKXMIEOIH-PTFIGZPYSA-N
XLogP4.46
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The IUPAC name of (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one (CID 166585282) is (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The canonical SMILES for (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one is COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncc(C(F)F)cn5)c(C)nc4N3)C2)c(F)cn1.
What is the InChIKey of (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The InChIKey is UJIMEFKXMIEOIH-PTFIGZPYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-14(18-9-21(37-3)30-12-20(18)27)25(36)35-7-6-26(13-35)5-4-16-8-19(15(2)33-23(16)34-26)24-31-10-17(11-32-24)22(28)29/h8-12,14,22H,4-7,13H2,1-3H3,(H,33,34)/t14-,26+/m1/s1.
What are the key properties of (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
(2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one has a molecular weight of 512.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one is sourced from PubChem (CID 166585282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).