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

C24H31F3N4O4 — CID 169158714

IUPAC2-[[(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
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](COCC#N)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H31F3N4O4/c1-33-21-14-34-8-4-20(21)30-18-2-5-23(11-18,15-35-9-6-28)22(32)31-7-3-19-16(13-31)10-17(12-29-19)24(25,26)27/h10,12,18,20-21,30H,2-5,7-9,11,13-15H2,1H3/t18-,20+,21-,23+/m1/s1
InChIKeyLEOVSWNMEQQONL-RJSMDTJLSA-N
MW496.53 g/mol
LogP2.46
Rot. Bonds7

About 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

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 (PubChem CID 169158714) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID169158714
Molecular FormulaC24H31F3N4O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC Name2-[[(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
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](COCC#N)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C24H31F3N4O4/c1-33-21-14-34-8-4-20(21)30-18-2-5-23(11-18,15-35-9-6-28)22(32)31-7-3-19-16(13-31)10-17(12-29-19)24(25,26)27/h10,12,18,20-21,30H,2-5,7-9,11,13-15H2,1H3/t18-,20+,21-,23+/m1/s1
InChIKeyLEOVSWNMEQQONL-RJSMDTJLSA-N
XLogP2.46
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 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
N-[[(1S)-3-[(3-methoxyoxan-4-yl)amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]methyl]-N-methyl-1,2-oxazole-5-carboxamide
CID 126748616
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
[(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
[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)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
[5-[(3-methoxyoxan-4-yl)amino]-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 86767124
[5-[(3-methoxyoxan-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123978364
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
(3aR,5R,6aR)-5-[[(3S,4R)-3-methoxyoxan-4-yl]amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 72947809
1-[5-[(3-methoxyoxan-4-yl)amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 123202444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](COCC#N)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 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?
The InChIKey is LEOVSWNMEQQONL-RJSMDTJLSA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-33-21-14-34-8-4-20(21)30-18-2-5-23(11-18,15-35-9-6-28)22(32)31-7-3-19-16(13-31)10-17(12-29-19)24(25,26)27/h10,12,18,20-21,30H,2-5,7-9,11,13-15H2,1H3/t18-,20+,21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169158714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).