(9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 121352316

IUPAC(9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCC(O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)27-20(34)16-2-3-17-19(28-16)31(13-5-7-30(17)9-13)21(35)29-18-8-15(4-6-26-18)36-11-14(33)10-32/h2-4,6,8,12-14,32-33H,5,7,9-11H2,1H3,(H,27,34)(H,26,29,35)/t12?,13-,14?/m0/s1
InChIKeyGSAWKGIQQMIAEF-MOKVOYLWSA-N
MW510.47 g/mol
LogP1.52
Rot. Bonds7

About (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 121352316) has the molecular formula C22H25F3N6O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 Name(9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 CID121352316
Molecular FormulaC22H25F3N6O5
Molecular Weight510.47 g/mol
Exact Mass510.18
IUPAC Name(9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCC(O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)27-20(34)16-2-3-17-19(28-16)31(13-5-7-30(17)9-13)21(35)29-18-8-15(4-6-26-18)36-11-14(33)10-32/h2-4,6,8,12-14,32-33H,5,7,9-11H2,1H3,(H,27,34)(H,26,29,35)/t12?,13-,14?/m0/s1
InChIKeyGSAWKGIQQMIAEF-MOKVOYLWSA-N
XLogP1.52
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 121352316) is (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 CC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(OCC(O)CO)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 GSAWKGIQQMIAEF-MOKVOYLWSA-N. The full InChI is InChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)27-20(34)16-2-3-17-19(28-16)31(13-5-7-30(17)9-13)21(35)29-18-8-15(4-6-26-18)36-11-14(33)10-32/h2-4,6,8,12-14,32-33H,5,7,9-11H2,1H3,(H,27,34)(H,26,29,35)/t12?,13-,14?/m0/s1.
What are the key properties of (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 1.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(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 121352316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).