[(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H34F2N2O3 — CID 144510630

IUPAC[(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCC(F)(F)c1cnc2c(c1)CN(C(=O)[C@@]13CCC[C@@H]1C[C@@H](C[C@@H]1CCOC[C@H]1O)C3)CC2
InChIInChI=1S/C25H34F2N2O3/c1-24(26,27)20-11-18-14-29(7-4-21(18)28-13-20)23(31)25-6-2-3-19(25)10-16(12-25)9-17-5-8-32-15-22(17)30/h11,13,16-17,19,22,30H,2-10,12,14-15H2,1H3/t16-,17+,19-,22-,25-/m1/s1
InChIKeyNIYSXNVQYSAYJD-ZSRWNRLPSA-N
MW448.55 g/mol
LogP4.06
Rot. Bonds4

About [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 144510630) has the molecular formula C25H34F2N2O3 and a molecular weight of 448.55 g/mol. Its IUPAC name is [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID144510630
Molecular FormulaC25H34F2N2O3
Molecular Weight448.55 g/mol
Exact Mass448.25
IUPAC Name[(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCC(F)(F)c1cnc2c(c1)CN(C(=O)[C@@]13CCC[C@@H]1C[C@@H](C[C@@H]1CCOC[C@H]1O)C3)CC2
InChIInChI=1S/C25H34F2N2O3/c1-24(26,27)20-11-18-14-29(7-4-21(18)28-13-20)23(31)25-6-2-3-19(25)10-16(12-25)9-17-5-8-32-15-22(17)30/h11,13,16-17,19,22,30H,2-10,12,14-15H2,1H3/t16-,17+,19-,22-,25-/m1/s1
InChIKeyNIYSXNVQYSAYJD-ZSRWNRLPSA-N
XLogP4.06
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Related Compounds

(4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510598
(3S)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510536
(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510604
[(2R,3aR,6aR)-2-[[(3R,4R)-3-hydroxyoxan-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 71226319
[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]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 159338756
[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-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 71498186
[(2S,3aR,6aR)-2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225755
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 158961192
1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
CID 159418475
[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane
CID 144510553
[(2R,3aR,6aR)-2-[[(3S,4R)-3-(difluoromethyl)oxan-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 71226029
[(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 157327618

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 144510630) is [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CC(F)(F)c1cnc2c(c1)CN(C(=O)[C@@]13CCC[C@@H]1C[C@@H](C[C@@H]1CCOC[C@H]1O)C3)CC2.
What is the InChIKey of [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is NIYSXNVQYSAYJD-ZSRWNRLPSA-N. The full InChI is InChI=1S/C25H34F2N2O3/c1-24(26,27)20-11-18-14-29(7-4-21(18)28-13-20)23(31)25-6-2-3-19(25)10-16(12-25)9-17-5-8-32-15-22(17)30/h11,13,16-17,19,22,30H,2-10,12,14-15H2,1H3/t16-,17+,19-,22-,25-/m1/s1.
What are the key properties of [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,6aR)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 144510630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).