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

C19H16F3N5O2 — CID 170311448

IUPAC(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3ncccc23)C1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)11-3-4-15(24-8-11)14-9-25-17(13-2-1-6-23-16(13)14)26-12-5-7-27(10-12)18(28)29/h1-4,6,8-9,12H,5,7,10H2,(H,25,26)(H,28,29)/t12-/m0/s1
InChIKeyYNJRYNCDCWBPSP-LBPRGKRZSA-N
MW403.36 g/mol
LogP3.87
Rot. Bonds3

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

(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 170311448) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID170311448
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3ncccc23)C1
InChIInChI=1S/C19H16F3N5O2/c20-19(21,22)11-3-4-15(24-8-11)14-9-25-17(13-2-1-6-23-16(13)14)26-12-5-7-27(10-12)18(28)29/h1-4,6,8-9,12H,5,7,10H2,(H,25,26)(H,28,29)/t12-/m0/s1
InChIKeyYNJRYNCDCWBPSP-LBPRGKRZSA-N
XLogP3.87
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-fluoro-4-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311436
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
3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 154499566
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
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylic acid
CID 170311521
(3S,4R)-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidin-3-ol
CID 169259312
(3-anilinopyrrolidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 136519872
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
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623301
tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid (CID 170311448) is (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3ncccc23)C1.
What is the InChIKey of (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is YNJRYNCDCWBPSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-19(21,22)11-3-4-15(24-8-11)14-9-25-17(13-2-1-6-23-16(13)14)26-12-5-7-27(10-12)18(28)29/h1-4,6,8-9,12H,5,7,10H2,(H,25,26)(H,28,29)/t12-/m0/s1.
What are the key properties of (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 403.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170311448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).