8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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

C22H23F3N6O3 — CID 121352684

IUPAC8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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(=O)Nc1cc3c(cn1)OCCC3)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H23F3N6O3/c1-12(22(23,24)25)27-20(32)15-4-5-16-19(28-15)31(14-6-7-30(16)11-14)21(33)29-18-9-13-3-2-8-34-17(13)10-26-18/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3,(H,27,32)(H,26,29,33)/t12-,14?/m1/s1
InChIKeyJHTAGVDRYJNNFS-PUODRLBUSA-N
MW476.46 g/mol
LogP3.11
Rot. Bonds3

About 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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

8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 121352684) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 Name8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 CID121352684
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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(=O)Nc1cc3c(cn1)OCCC3)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H23F3N6O3/c1-12(22(23,24)25)27-20(32)15-4-5-16-19(28-15)31(14-6-7-30(16)11-14)21(33)29-18-9-13-3-2-8-34-17(13)10-26-18/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3,(H,27,32)(H,26,29,33)/t12-,14?/m1/s1
InChIKeyJHTAGVDRYJNNFS-PUODRLBUSA-N
XLogP3.11
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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

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Frequently Asked Questions

What is the IUPAC name of 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 121352684) is 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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(=O)Nc1cc3c(cn1)OCCC3)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 JHTAGVDRYJNNFS-PUODRLBUSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-12(22(23,24)25)27-20(32)15-4-5-16-19(28-15)31(14-6-7-30(16)11-14)21(33)29-18-9-13-3-2-8-34-17(13)10-26-18/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3,(H,27,32)(H,26,29,33)/t12-,14?/m1/s1.
What are the key properties of 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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?
8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 476.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl)-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 121352684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).