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

C24H33F2N3O2 — CID 71227820

IUPAC[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESC[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)F)cc3C2)C1
InChIInChI=1S/C24H33F2N3O2/c1-15-14-31-8-5-20(15)28-19-10-18-3-2-6-24(18,11-19)23(30)29-7-4-21-17(13-29)9-16(12-27-21)22(25)26/h9,12,15,18-20,22,28H,2-8,10-11,13-14H2,1H3/t15-,18-,19-,20-,24-/m1/s1
InChIKeyUTPHMJWVDOQZMO-BDJKGAGYSA-N
MW433.54 g/mol
LogP3.87
Rot. Bonds4

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

[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 71227820) has the molecular formula C24H33F2N3O2 and a molecular weight of 433.54 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71227820
Molecular FormulaC24H33F2N3O2
Molecular Weight433.54 g/mol
Exact Mass433.25
IUPAC Name[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESC[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)F)cc3C2)C1
InChIInChI=1S/C24H33F2N3O2/c1-15-14-31-8-5-20(15)28-19-10-18-3-2-6-24(18,11-19)23(30)29-7-4-21-17(13-29)9-16(12-27-21)22(25)26/h9,12,15,18-20,22,28H,2-8,10-11,13-14H2,1H3/t15-,18-,19-,20-,24-/m1/s1
InChIKeyUTPHMJWVDOQZMO-BDJKGAGYSA-N
XLogP3.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71227820) is [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is C[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)F)cc3C2)C1.
What is the InChIKey of [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is UTPHMJWVDOQZMO-BDJKGAGYSA-N. The full InChI is InChI=1S/C24H33F2N3O2/c1-15-14-31-8-5-20(15)28-19-10-18-3-2-6-24(18,11-19)23(30)29-7-4-21-17(13-29)9-16(12-27-21)22(25)26/h9,12,15,18-20,22,28H,2-8,10-11,13-14H2,1H3/t15-,18-,19-,20-,24-/m1/s1.
What are the key properties of [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 433.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 71227820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).