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

C26H26F4N6O2 — CID 166585278

IUPAC(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncc(C(F)(F)F)cn5)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C26H26F4N6O2/c1-14(18-9-21(38-3)31-12-20(18)27)24(37)36-7-6-25(13-36)5-4-16-8-19(15(2)34-22(16)35-25)23-32-10-17(11-33-23)26(28,29)30/h8-12,14H,4-7,13H2,1-3H3,(H,34,35)/t14-,25+/m1/s1
InChIKeyIQSKGTXNQVOOPZ-PWECECGKSA-N
MW530.53 g/mol
LogP4.54
Rot. Bonds4

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

(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 166585278) has the molecular formula C26H26F4N6O2 and a molecular weight of 530.53 g/mol. Its IUPAC name is (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID166585278
Molecular FormulaC26H26F4N6O2
Molecular Weight530.53 g/mol
Exact Mass530.21
IUPAC Name(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncc(C(F)(F)F)cn5)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C26H26F4N6O2/c1-14(18-9-21(38-3)31-12-20(18)27)24(37)36-7-6-25(13-36)5-4-16-8-19(15(2)34-22(16)35-25)23-32-10-17(11-33-23)26(28,29)30/h8-12,14H,4-7,13H2,1-3H3,(H,34,35)/t14-,25+/m1/s1
InChIKeyIQSKGTXNQVOOPZ-PWECECGKSA-N
XLogP4.54
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (CID 166585278) is (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5ncc(C(F)(F)F)cn5)c(C)nc4N3)C2)c(F)cn1.
What is the InChIKey of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is IQSKGTXNQVOOPZ-PWECECGKSA-N. The full InChI is InChI=1S/C26H26F4N6O2/c1-14(18-9-21(38-3)31-12-20(18)27)24(37)36-7-6-25(13-36)5-4-16-8-19(15(2)34-22(16)35-25)23-32-10-17(11-33-23)26(28,29)30/h8-12,14H,4-7,13H2,1-3H3,(H,34,35)/t14-,25+/m1/s1.
What are the key properties of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 530.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 166585278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).