5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C22H26F2N6O5 — CID 121352334

IUPAC5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(F)(F)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C1CCN2C1
InChIInChI=1S/C22H26F2N6O5/c1-22(23,24)12-26-20(33)16-2-3-17-19(27-16)30(13-5-7-29(17)9-13)21(34)28-18-8-15(4-6-25-18)35-11-14(32)10-31/h2-4,6,8,13-14,31-32H,5,7,9-12H2,1H3,(H,26,33)(H,25,28,34)/t13?,14-/m1/s1
InChIKeyVXJFPONLJFMKEW-ARLHGKGLSA-N
MW492.48 g/mol
LogP1.22
Rot. Bonds8

About 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352334) has the molecular formula C22H26F2N6O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352334
Molecular FormulaC22H26F2N6O5
Molecular Weight492.48 g/mol
Exact Mass492.19
IUPAC Name5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(F)(F)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C1CCN2C1
InChIInChI=1S/C22H26F2N6O5/c1-22(23,24)12-26-20(33)16-2-3-17-19(27-16)30(13-5-7-29(17)9-13)21(34)28-18-8-15(4-6-25-18)35-11-14(32)10-31/h2-4,6,8,13-14,31-32H,5,7,9-12H2,1H3,(H,26,33)(H,25,28,34)/t13?,14-/m1/s1
InChIKeyVXJFPONLJFMKEW-ARLHGKGLSA-N
XLogP1.22
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-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 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352334) is 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(F)(F)CNC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C1CCN2C1.
What is the InChIKey of 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is VXJFPONLJFMKEW-ARLHGKGLSA-N. The full InChI is InChI=1S/C22H26F2N6O5/c1-22(23,24)12-26-20(33)16-2-3-17-19(27-16)30(13-5-7-29(17)9-13)21(34)28-18-8-15(4-6-25-18)35-11-14(32)10-31/h2-4,6,8,13-14,31-32H,5,7,9-12H2,1H3,(H,26,33)(H,25,28,34)/t13?,14-/m1/s1.
What are the key properties of 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 492.48 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2-difluoropropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).