Question 1

What is the IUPAC name of 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

Accepted Answer

The IUPAC name of 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 157290745) is 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Question 2

What is the SMILES notation for 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

Accepted Answer

The canonical SMILES for 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is NC(CCO)C(F)(F)F.O=C(CC(CCO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

Question 3

What is the InChIKey of 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

Accepted Answer

The InChIKey is BATRVTIOWFXCKF-HIVXOREZSA-N. The full InChI is InChI=1S/C21H22F3N5O3.C16H15N5O3.C4H8F3NO/c22-21(23,24)13(7-10-30)11-17(31)15-4-5-16-19(26-15)29(14-6-9-28(16)12-14)20(32)27-18-3-1-2-8-25-18;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;5-4(6,7)3(8)1-2-9/h1-5,8,13-14,30H,6-7,9-12H2,(H,25,27,32);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3,9H,1-2,8H2/t13?,14-;10-;/m00./s1.

Question 4

What are the key properties of 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?

Accepted Answer

3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 917.87 g/mol, XLogP of 5.31, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 157290745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID	157290745
Molecular Formula	C41H45F6N11O7
Molecular Weight	917.87 g/mol
Exact Mass	917.34
IUPAC Name	3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILES	NC(CCO)C(F)(F)F.O=C(CC(CCO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChI	InChI=1S/C21H22F3N5O3.C16H15N5O3.C4H8F3NO/c22-21(23,24)13(7-10-30)11-17(31)15-4-5-16-19(26-15)29(14-6-9-28(16)12-14)20(32)27-18-3-1-2-8-25-18;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;5-4(6,7)3(8)1-2-9/h1-5,8,13-14,30H,6-7,9-12H2,(H,25,27,32);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3,9H,1-2,8H2/t13?,14-;10-;/m00./s1
InChIKey	BATRVTIOWFXCKF-HIVXOREZSA-N
XLogP	5.31
TPSA	243.57 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	10
Heavy Atoms	65
Complexity	—

Rule	Value
MW ≤ 500	917.87
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

About 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

Molecular Properties

Lipinski Rule of Five

Analyze 3-amino-4,4,4-trifluorobutan-1-ol;(9S)-5-[5-hydroxy-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

Related Compounds

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