(9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C20H21F3N6O4 — CID 121352166

IUPAC(9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H21F3N6O4/c21-20(22,23)11-25-18(31)14-1-2-15-17(26-14)29(12-4-6-28(15)10-12)19(32)27-16-9-13(3-5-24-16)33-8-7-30/h1-3,5,9,12,30H,4,6-8,10-11H2,(H,25,31)(H,24,27,32)/t12-/m0/s1
InChIKeyCNHSCRKEVDAPQB-LBPRGKRZSA-N
MW466.42 g/mol
LogP1.77
Rot. Bonds6

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

(9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352166) has the molecular formula C20H21F3N6O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is (9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-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-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352166
Molecular FormulaC20H21F3N6O4
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name(9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H21F3N6O4/c21-20(22,23)11-25-18(31)14-1-2-15-17(26-14)29(12-4-6-28(15)10-12)19(32)27-16-9-13(3-5-24-16)33-8-7-30/h1-3,5,9,12,30H,4,6-8,10-11H2,(H,25,31)(H,24,27,32)/t12-/m0/s1
InChIKeyCNHSCRKEVDAPQB-LBPRGKRZSA-N
XLogP1.77
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-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-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-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-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352166) is (9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-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-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-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-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is O=C(NCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is CNHSCRKEVDAPQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N6O4/c21-20(22,23)11-25-18(31)14-1-2-15-17(26-14)29(12-4-6-28(15)10-12)19(32)27-16-9-13(3-5-24-16)33-8-7-30/h1-3,5,9,12,30H,4,6-8,10-11H2,(H,25,31)(H,24,27,32)/t12-/m0/s1.
What are the key properties of (9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 466.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).