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

C20H20F3N5O3 — CID 146781203

IUPAC(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCOc1cc2c(nc1C(=O)CCC(F)(F)F)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H20F3N5O3/c1-31-15-10-13-18(26-17(15)14(29)5-7-20(21,22)23)28(12-6-9-27(13)11-12)19(30)25-16-4-2-3-8-24-16/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,25,30)/t12-/m0/s1
InChIKeyRTRZHKUOGOUGHT-LBPRGKRZSA-N
MW435.41 g/mol
LogP3.64
Rot. Bonds5

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

(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 146781203) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID146781203
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCOc1cc2c(nc1C(=O)CCC(F)(F)F)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H20F3N5O3/c1-31-15-10-13-18(26-17(15)14(29)5-7-20(21,22)23)28(12-6-9-27(13)11-12)19(30)25-16-4-2-3-8-24-16/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,25,30)/t12-/m0/s1
InChIKeyRTRZHKUOGOUGHT-LBPRGKRZSA-N
XLogP3.64
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Related Compounds

[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
CID 46218796
(3-ethoxy-6-methylpyridin-2-yl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90442580
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445464
3-Ethoxy-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
CID 118308079
3-(Trifluoromethoxy)-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
CID 118308177
3-Ethoxy-6-methyl-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
CID 118308273
N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenoxy)pyridine-2-carboxamide
CID 130298918
US10604535, Example 121B
CID 138548734
N-[(3S)-7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
CID 159538649
N-[(3S)-7-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-phenoxypyridine-2-carboxamide
CID 161224611
US9790220, Example 16
CID 118326412
US10604535, Example 121A
CID 138548729

Frequently Asked Questions

What is the IUPAC name of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 146781203) is (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is COc1cc2c(nc1C(=O)CCC(F)(F)F)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is RTRZHKUOGOUGHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-31-15-10-13-18(26-17(15)14(29)5-7-20(21,22)23)28(12-6-9-27(13)11-12)19(30)25-16-4-2-3-8-24-16/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,25,30)/t12-/m0/s1.
What are the key properties of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 146781203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).