(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid

C19H15F4N5O2 — CID 170311436

IUPAC(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3ncccc23)C1
InChIInChI=1S/C19H15F4N5O2/c20-13-8-28(18(29)30)9-15(13)27-17-11-2-1-5-24-16(11)12(7-26-17)14-4-3-10(6-25-14)19(21,22)23/h1-7,13,15H,8-9H2,(H,26,27)(H,29,30)/t13-,15+/m0/s1
InChIKeyVGSYAGTYTVAZHP-DZGCQCFKSA-N
MW421.35 g/mol
LogP3.82
Rot. Bonds3

About (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid

(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 170311436) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID170311436
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3ncccc23)C1
InChIInChI=1S/C19H15F4N5O2/c20-13-8-28(18(29)30)9-15(13)27-17-11-2-1-5-24-16(11)12(7-26-17)14-4-3-10(6-25-14)19(21,22)23/h1-7,13,15H,8-9H2,(H,26,27)(H,29,30)/t13-,15+/m0/s1
InChIKeyVGSYAGTYTVAZHP-DZGCQCFKSA-N
XLogP3.82
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311448
tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175958366
(3S,4R)-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidin-3-ol
CID 169259312
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
CID 169259222
tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 174143730
1-[(3S)-3-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259441
tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrazino[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171422984
2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
CID 143209795
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 67426438
iridium;tris(2-phenyl-5-(trifluoromethyl)pyridine)
CID 173119875

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid (CID 170311436) is (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3ncccc23)C1.
What is the InChIKey of (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is VGSYAGTYTVAZHP-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c20-13-8-28(18(29)30)9-15(13)27-17-11-2-1-5-24-16(11)12(7-26-17)14-4-3-10(6-25-14)19(21,22)23/h1-7,13,15H,8-9H2,(H,26,27)(H,29,30)/t13-,15+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 421.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170311436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).