9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C22H25F3N6O5 — CID 155773794

IUPAC9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(N)=O)C1(c3ncccc3OC[C@H](O)CO)CCN2C1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)28-19(34)14-4-5-15-18(29-14)31(20(26)35)21(6-8-30(15)11-21)17-16(3-2-7-27-17)36-10-13(33)9-32/h2-5,7,12-13,32-33H,6,8-11H2,1H3,(H2,26,35)(H,28,34)/t12-,13-,21?/m1/s1
InChIKeyXLBVRWMNUYAGOA-AZWPRIFCSA-N
MW510.47 g/mol
LogP0.89
Rot. Bonds7

About 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 155773794) has the molecular formula C22H25F3N6O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID155773794
Molecular FormulaC22H25F3N6O5
Molecular Weight510.47 g/mol
Exact Mass510.18
IUPAC Name9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(N)=O)C1(c3ncccc3OC[C@H](O)CO)CCN2C1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)28-19(34)14-4-5-15-18(29-14)31(20(26)35)21(6-8-30(15)11-21)17-16(3-2-7-27-17)36-10-13(33)9-32/h2-5,7,12-13,32-33H,6,8-11H2,1H3,(H2,26,35)(H,28,34)/t12-,13-,21?/m1/s1
InChIKeyXLBVRWMNUYAGOA-AZWPRIFCSA-N
XLogP0.89
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[((3S,4S)-1-{2-[3-fluoro-6-(methyloxy)-1,5-naphthyridin-4-yl]ethyl}-4-hydroxy-3-pyrrolidinyl)methyl]-3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 11605675
6-[[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25022400
6-[[[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25032381
N-pyrazin-2-yl-3-[[(2R)-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxamide
CID 50917598
3-[[(2R,4R)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]-N-pyridin-2-ylpyridine-2-carboxamide
CID 66961767
3-[[(2R,4S)-4-hydroxy-1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]-N-pyridin-2-ylpyridine-2-carboxamide
CID 66962033
N-pyrazin-2-yl-3-[[1-[4-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidin-2-yl]methoxy]pyridine-2-carboxamide
CID 66962126
1-[2-[(3S,4S)-3-[(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 68960393
6-[[[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 77587171
N-[1-(2-acetamidopyridin-4-yl)ethyl]-4-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxamide
CID 118017050
(9S)-8-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-yl]-3-methyl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 121351622
(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 121351623

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 155773794) is 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](NC(=O)c1ccc2c(n1)N(C(N)=O)C1(c3ncccc3OC[C@H](O)CO)CCN2C1)C(F)(F)F.
What is the InChIKey of 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is XLBVRWMNUYAGOA-AZWPRIFCSA-N. The full InChI is InChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)28-19(34)14-4-5-15-18(29-14)31(20(26)35)21(6-8-30(15)11-21)17-16(3-2-7-27-17)36-10-13(33)9-32/h2-5,7,12-13,32-33H,6,8-11H2,1H3,(H2,26,35)(H,28,34)/t12-,13-,21?/m1/s1.
What are the key properties of 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 510.47 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 155773794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).