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

C20H20F3N5O3 — CID 157482289

IUPAC(9S)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C20H20F3N5O3/c1-31-15-10-13(14(29)5-7-20(21,22)23)25-18-17(15)27-9-6-12(11-27)28(18)19(30)26-16-4-2-3-8-24-16/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,26,30)/t12-/m0/s1
InChIKeyBWHJWTWBKVNVDO-LBPRGKRZSA-N
MW435.41 g/mol
LogP3.64
Rot. Bonds5

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

(9S)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157482289) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is (9S)-3-methoxy-N-pyridin-2-yl-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)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID157482289
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name(9S)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C20H20F3N5O3/c1-31-15-10-13(14(29)5-7-20(21,22)23)25-18-17(15)27-9-6-12(11-27)28(18)19(30)26-16-4-2-3-8-24-16/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,26,30)/t12-/m0/s1
InChIKeyBWHJWTWBKVNVDO-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)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-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

[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]-morpholin-4-ylmethanone
CID 71451849
5-[[4-[[(1R,2R)-2-[acetyl(ethyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide
CID 68391440
(4S)-9-methoxy-N-(pyridin-2-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117698753
(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124602
(9S)-3-methoxy-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969085
(9S)-8-N-[4-(2-hydroxyethoxy)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 121352166
(9S)-5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352186
(9S)-5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352190
(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]pyridin-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 121352206
(9S)-8-N-[4-[2-(oxan-2-yloxy)ethoxy]-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 121352209
phenyl (9S)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 121352214
(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[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352252

Frequently Asked Questions

What is the IUPAC name of (9S)-3-methoxy-N-pyridin-2-yl-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)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157482289) is (9S)-3-methoxy-N-pyridin-2-yl-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)-3-methoxy-N-pyridin-2-yl-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)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(C(=O)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.
What is the InChIKey of (9S)-3-methoxy-N-pyridin-2-yl-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 BWHJWTWBKVNVDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-31-15-10-13(14(29)5-7-20(21,22)23)25-18-17(15)27-9-6-12(11-27)28(18)19(30)26-16-4-2-3-8-24-16/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,26,30)/t12-/m0/s1.
What are the key properties of (9S)-3-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-3-methoxy-N-pyridin-2-yl-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 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)-3-methoxy-N-pyridin-2-yl-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 157482289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).