(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C20H19F4N5O3 — CID 152822159

IUPAC(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
InChIInChI=1S/C20H19F4N5O3/c21-12-1-4-17(25-8-12)27-19(32)29-13-5-6-28(9-13)15-3-2-14(26-18(15)29)16(31)7-11(10-30)20(22,23)24/h1-4,8,11,13,30H,5-7,9-10H2,(H,25,27,32)/t11-,13+/m1/s1
InChIKeySUCQQANOWDQHII-YPMHNXCESA-N
MW453.40 g/mol
LogP2.99
Rot. Bonds5

About (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 152822159) has the molecular formula C20H19F4N5O3 and a molecular weight of 453.40 g/mol. Its IUPAC name is (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID152822159
Molecular FormulaC20H19F4N5O3
Molecular Weight453.40 g/mol
Exact Mass453.14
IUPAC Name(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
InChIInChI=1S/C20H19F4N5O3/c21-12-1-4-17(25-8-12)27-19(32)29-13-5-6-28(9-13)15-3-2-14(26-18(15)29)16(31)7-11(10-30)20(22,23)24/h1-4,8,11,13,30H,5-7,9-10H2,(H,25,27,32)/t11-,13+/m1/s1
InChIKeySUCQQANOWDQHII-YPMHNXCESA-N
XLogP2.99
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(4S)-7-(3,3-difluoropyrrolidine-1-carbonyl)-N-(pyridin-2-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107134
(9S)-8-N-pyridin-2-yl-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 118107182
(4S)-N5-(pyridin-2-yl)-N7-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-3,4-dihydro-1,4 methanopyrido[2,3-b][1,4]diazepine-5,7(2H)-dicarboxamide
CID 118107272
(4S)-N5-(pyridin-2-yl)-N7-(1,1,1-trifluoro-3-methoxypropan-2-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5,7(2H)-dicarboxamide
CID 118107339
(9S)-8-N-(4-aminopyridin-2-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 121352147
(9S)-8-N-(4-amino-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 121352149
(9S)-5-N-(2,2-dimethylpropyl)-8-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352152
8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluorobutan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352157
8-N-(5-fluoro-2-pyridinyl)-5-N-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352159
8-N-(5-propan-2-yl-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 121352202
(9S)-8-N-(5-methylpyridin-2-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 121352207
(9S)-8-N-(5-methyl-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 121352212

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 152822159) is (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-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-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(C[C@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is SUCQQANOWDQHII-YPMHNXCESA-N. The full InChI is InChI=1S/C20H19F4N5O3/c21-12-1-4-17(25-8-12)27-19(32)29-13-5-6-28(9-13)15-3-2-14(26-18(15)29)16(31)7-11(10-30)20(22,23)24/h1-4,8,11,13,30H,5-7,9-10H2,(H,25,27,32)/t11-,13+/m1/s1.
What are the key properties of (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-fluoro-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 152822159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).