butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C28H40F3N3O7 — CID 154730960

IUPACbutanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@H]1CC[C@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H34F3N3O3.C4H6O4/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27;5-3(6)1-2-4(7)8/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t18-,20-,21+,23+;/m0./s1
InChIKeyWPPJJJUIDYHHSM-WCOTWZTISA-N
MW587.64 g/mol
LogP3.51
Rot. Bonds8

About butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 154730960) has the molecular formula C28H40F3N3O7 and a molecular weight of 587.64 g/mol. Its IUPAC name is butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Namebutanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID154730960
Molecular FormulaC28H40F3N3O7
Molecular Weight587.64 g/mol
Exact Mass587.28
IUPAC Namebutanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@H]1CC[C@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H34F3N3O3.C4H6O4/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27;5-3(6)1-2-4(7)8/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t18-,20-,21+,23+;/m0./s1
InChIKeyWPPJJJUIDYHHSM-WCOTWZTISA-N
XLogP3.51
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Related Compounds

[(1R,3S)-3-[[(3R,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 118618886
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
2-[[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]methoxy]acetonitrile
CID 169158714
[(3aS,5S,6aR)-5-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71768689
[3-(3-oxabicyclo[3.2.1]octan-8-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 23533506
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]-propan-2-ylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 169158417
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 10414086
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[(1S,3R)-3-[(3-hydroxy-3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 11554574
[8-[(3-methoxyoxan-4-yl)amino]-2-azaspiro[4.4]nonan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123815540
[(2R,3aS,5R,6aS)-2-hydroxy-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71517574
[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 10480261

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 154730960) is butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@H]1CC[C@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is WPPJJJUIDYHHSM-WCOTWZTISA-N. The full InChI is InChI=1S/C24H34F3N3O3.C4H6O4/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27;5-3(6)1-2-4(7)8/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t18-,20-,21+,23+;/m0./s1.
What are the key properties of butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 587.64 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 154730960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).