(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H22F3N5O2 — CID 157354392

IUPAC(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(C[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)15(13-4-5-13)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-3-1-2-9-26-19/h1-3,6-7,9,13-15H,4-5,8,10-12H2,(H,26,28,32)/t14-,15+/m0/s1
InChIKeyIIZRAASLKIENFS-LSDHHAIUSA-N
MW445.45 g/mol
LogP4.27
Rot. Bonds5

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

(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157354392) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID157354392
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(C[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)15(13-4-5-13)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-3-1-2-9-26-19/h1-3,6-7,9,13-15H,4-5,8,10-12H2,(H,26,28,32)/t14-,15+/m0/s1
InChIKeyIIZRAASLKIENFS-LSDHHAIUSA-N
XLogP4.27
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-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

6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760567
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
(S)-(2-aminopyridin-3-yl)(6-(3-isobutylpiperazin-1-yl)-3-(trifluoromethyl)pyridin-2-yl)methanone
CID 24995659
US9834554, Example 38
CID 122679660
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)acetamide
CID 22553436
5-[[4-[(1R,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethyl-3-methylpyridine-2-carboxamide
CID 155518120
N-cyclopropyl-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166626918
azetidin-1-yl-[2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]methanone
CID 90039351
US9663526, Example 40
CID 118878089
US9663526, Example 117
CID 118878111
US9663526, Example 35
CID 118878177
US9663526, Example 45
CID 118878233

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157354392) is (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(C[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is IIZRAASLKIENFS-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)15(13-4-5-13)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-3-1-2-9-26-19/h1-3,6-7,9,13-15H,4-5,8,10-12H2,(H,26,28,32)/t14-,15+/m0/s1.
What are the key properties of (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157354392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).