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

C21H22F3N5O4 — CID 157346098

IUPAC(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)6-3-17(31)15-1-2-16-19(26-15)29(13-5-8-28(16)12-13)20(32)27-18-11-14(4-7-25-18)33-10-9-30/h1-2,4,7,11,13,30H,3,5-6,8-10,12H2,(H,25,27,32)/t13-/m0/s1
InChIKeyDIKXBWKNVJTHKP-ZDUSSCGKSA-N
MW465.43 g/mol
LogP3.00
Rot. Bonds7

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

(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157346098) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID157346098
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1
InChIInChI=1S/C21H22F3N5O4/c22-21(23,24)6-3-17(31)15-1-2-16-19(26-15)29(13-5-8-28(16)12-13)20(32)27-18-11-14(4-7-25-18)33-10-9-30/h1-2,4,7,11,13,30H,3,5-6,8-10,12H2,(H,25,27,32)/t13-/m0/s1
InChIKeyDIKXBWKNVJTHKP-ZDUSSCGKSA-N
XLogP3.00
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 166626142
N-[5-cyano-4-(oxolan-3-yloxy)-2-pyridinyl]-7-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 166634694
(4S)-N-(4-((S)-2,3-dihydroxypropoxy)pyridin-2-yl)-7-(3-(trifluoro methyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118106975
(4S)-N-(4-((R)-2,3-dihydroxypropoxy)pyridin-2-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118106977
(9S)-N-[4-(2,3-dihydroxypropoxy)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106978
(9R)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107221
(9R)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107222
(9R)-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107224
(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2R)-2,3-dihydroxypropoxy]pyridin-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 121351610
(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 121351648
(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 121351649
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-yl]-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 121351666

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157346098) is (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OCCO)ccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is DIKXBWKNVJTHKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c22-21(23,24)6-3-17(31)15-1-2-16-19(26-15)29(13-5-8-28(16)12-13)20(32)27-18-11-14(4-7-25-18)33-10-9-30/h1-2,4,7,11,13,30H,3,5-6,8-10,12H2,(H,25,27,32)/t13-/m0/s1.
What are the key properties of (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(2-hydroxyethoxy)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157346098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).