(3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one

C30H33F2N5O4 — CID 171728033

IUPAC(3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1OC(=O)c2ccc(Nc3cc4c(C(C)(C)N)cnc(OC5CC(C(=O)N6CC(F)(F)C6)C5)c4cn3)cc2[C@H]1C
InChIInChI=1S/C30H33F2N5O4/c1-15-16(2)40-28(39)20-6-5-18(9-21(15)20)36-25-10-22-23(11-34-25)26(35-12-24(22)29(3,4)33)41-19-7-17(8-19)27(38)37-13-30(31,32)14-37/h5-6,9-12,15-17,19H,7-8,13-14,33H2,1-4H3,(H,34,36)/t15-,16-,17?,19?/m0/s1
InChIKeyDHPWLVAERUOLSV-XNYRCJLNSA-N
MW565.62 g/mol
LogP4.86
Rot. Bonds6

About (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one

(3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 171728033) has the molecular formula C30H33F2N5O4 and a molecular weight of 565.62 g/mol. Its IUPAC name is (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one
PubChem CID171728033
Molecular FormulaC30H33F2N5O4
Molecular Weight565.62 g/mol
Exact Mass565.25
IUPAC Name(3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1OC(=O)c2ccc(Nc3cc4c(C(C)(C)N)cnc(OC5CC(C(=O)N6CC(F)(F)C6)C5)c4cn3)cc2[C@H]1C
InChIInChI=1S/C30H33F2N5O4/c1-15-16(2)40-28(39)20-6-5-18(9-21(15)20)36-25-10-22-23(11-34-25)26(35-12-24(22)29(3,4)33)41-19-7-17(8-19)27(38)37-13-30(31,32)14-37/h5-6,9-12,15-17,19H,7-8,13-14,33H2,1-4H3,(H,34,36)/t15-,16-,17?,19?/m0/s1
InChIKeyDHPWLVAERUOLSV-XNYRCJLNSA-N
XLogP4.86
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one with MolForge

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Launch Full Analysis

Related Compounds

(7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1R,2S)-2-methylcyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 167211314
(7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 165117405
methyl (3S)-3-[[4-(2-aminopropan-2-yl)-6-[[(7S,8R)-7,8-dimethyl-5-oxo-7,8-dihydropyrano[4,3-b]pyridin-2-yl]amino]-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
CID 167211395
(7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[(1R,3R)-3-methylsulfonylcyclopentyl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166483938
(7S,8R)-2-[[8-(1-acetyl-3-methylazetidin-3-yl)oxy-5-(2-aminopropan-2-yl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 165117445
(7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-(3-methyloxetan-3-yl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166506465
(8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165117583
(7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166484324
(8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-(1-methoxycyclopropanecarbonyl)azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165117442
2-[[5-(2-aminopropan-2-yl)-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-7,7-dimethyl-8,9-dihydrooxepino[4,3-b]pyridin-5-one
CID 165380864
(7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 165117803
(7S,8S)-2-[[5-(2-aminobutan-2-yl)-8-(1-methylcyclopropyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166663970

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one (CID 171728033) is (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one is C[C@@H]1OC(=O)c2ccc(Nc3cc4c(C(C)(C)N)cnc(OC5CC(C(=O)N6CC(F)(F)C6)C5)c4cn3)cc2[C@H]1C.
What is the InChIKey of (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one?
The InChIKey is DHPWLVAERUOLSV-XNYRCJLNSA-N. The full InChI is InChI=1S/C30H33F2N5O4/c1-15-16(2)40-28(39)20-6-5-18(9-21(15)20)36-25-10-22-23(11-34-25)26(35-12-24(22)29(3,4)33)41-19-7-17(8-19)27(38)37-13-30(31,32)14-37/h5-6,9-12,15-17,19H,7-8,13-14,33H2,1-4H3,(H,34,36)/t15-,16-,17?,19?/m0/s1.
What are the key properties of (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one?
(3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 565.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-[[5-(2-aminopropan-2-yl)-8-[3-(3,3-difluoroazetidine-1-carbonyl)cyclobutyl]oxy-2,7-naphthyridin-3-yl]amino]-3,4-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 171728033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).