2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid

C26H27F2N3O2 — CID 176990759

IUPAC2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
SMILESC[C@H](CN[C@H](c1ccccc1)[C@@H]1CNc2cc(F)cnc2C1)c1cc(F)cc(CC(=O)O)c1
InChIInChI=1S/C26H27F2N3O2/c1-16(19-7-17(9-25(32)33)8-21(27)10-19)13-31-26(18-5-3-2-4-6-18)20-11-23-24(29-14-20)12-22(28)15-30-23/h2-8,10,12,15-16,20,26,29,31H,9,11,13-14H2,1H3,(H,32,33)/t16-,20+,26-/m1/s1
InChIKeyCNOMLQPEZYBKHT-MKVPFSFESA-N
MW451.52 g/mol
LogP4.71
Rot. Bonds8

About 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid

2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid (PubChem CID 176990759) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
PubChem CID176990759
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
SMILESC[C@H](CN[C@H](c1ccccc1)[C@@H]1CNc2cc(F)cnc2C1)c1cc(F)cc(CC(=O)O)c1
InChIInChI=1S/C26H27F2N3O2/c1-16(19-7-17(9-25(32)33)8-21(27)10-19)13-31-26(18-5-3-2-4-6-18)20-11-23-24(29-14-20)12-22(28)15-30-23/h2-8,10,12,15-16,20,26,29,31H,9,11,13-14H2,1H3,(H,32,33)/t16-,20+,26-/m1/s1
InChIKeyCNOMLQPEZYBKHT-MKVPFSFESA-N
XLogP4.71
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 176990702
fluoro 2-[[4-[2-[[(S)-[(3R)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]ethyl]-2-pyridinyl]oxy]acetate
CID 176990679
2-[3-[1-[[(R)-[(2R)-8-cyano-3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
CID 176991472
2-[4-[1-[[(S)-[(3R)-1,2,3,4,6,7,8,8a-octahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
CID 176990660
2-[[4-[2-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]ethyl]-2-pyridinyl]oxy]acetic acid
CID 176990713
2-[3-[1-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-ylmethylamino)propan-2-yl]phenyl]acetic acid
CID 176990201
(5S)-3-[2-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-5-amine
CID 176990733
2-[3-[(2R)-1-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(1-methylpyrazol-3-yl)methyl]amino]propan-2-yl]phenyl]acetic acid
CID 176990768
2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene
CID 177174485
N-[2-[[cyclopropyl(phenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 61313757
(3S)-N-ethyl-3-[(R)-[[(2R)-2-(6-methoxy-3-pyridinyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
CID 177174471
N-[2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 43767716

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid (CID 176990759) is 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid is C[C@H](CN[C@H](c1ccccc1)[C@@H]1CNc2cc(F)cnc2C1)c1cc(F)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid?
The InChIKey is CNOMLQPEZYBKHT-MKVPFSFESA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-16(19-7-17(9-25(32)33)8-21(27)10-19)13-31-26(18-5-3-2-4-6-18)20-11-23-24(29-14-20)12-22(28)15-30-23/h2-8,10,12,15-16,20,26,29,31H,9,11,13-14H2,1H3,(H,32,33)/t16-,20+,26-/m1/s1.
What are the key properties of 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid?
2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid has a molecular weight of 451.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 176990759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).