Question 1

What is the IUPAC name of (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride?

Accepted Answer

The IUPAC name of (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride (CID 157136054) is (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride.

Question 2

What is the SMILES notation for (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride?

Accepted Answer

The canonical SMILES for (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride is Cl.NC(CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.NCC(N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

Question 3

What is the InChIKey of (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride?

Accepted Answer

The InChIKey is ALQLSVPRDMZBBP-UTOAVPCXSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C16H15N5O3.C3H7F3N2.ClH/c21-20(22,23)16(24)7-6-15(30)13-4-5-14-18(26-13)29(12-8-10-28(14)11-12)19(31)27-17-3-1-2-9-25-17;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;4-3(5,6)2(8)1-7;/h1-5,9,12,16H,6-8,10-11,24H2,(H,25,27,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2H,1,7-8H2;1H/t12-,16?;10-;;/m00../s1.

Question 4

What are the key properties of (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride?

Accepted Answer

(9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride has a molecular weight of 924.31 g/mol, XLogP of 5.02, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride is sourced from PubChem (CID 157136054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride
PubChem CID	157136054
Molecular Formula	C39H44ClF6N13O5
Molecular Weight	924.31 g/mol
Exact Mass	923.32
IUPAC Name	(9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride
SMILES	Cl.NC(CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.NCC(N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChI	InChI=1S/C20H21F3N6O2.C16H15N5O3.C3H7F3N2.ClH/c21-20(22,23)16(24)7-6-15(30)13-4-5-14-18(26-13)29(12-8-10-28(14)11-12)19(31)27-17-3-1-2-9-25-17;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;4-3(5,6)2(8)1-7;/h1-5,9,12,16H,6-8,10-11,24H2,(H,25,27,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2H,1,7-8H2;1H/t12-,16?;10-;;/m00../s1
InChIKey	ALQLSVPRDMZBBP-UTOAVPCXSA-N
XLogP	5.02
TPSA	255.15 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	64
Complexity	—

Rule	Value
MW ≤ 500	924.31
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

(9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride

About (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride

Molecular Properties

Lipinski Rule of Five

Analyze (9S)-5-(4-amino-5,5,5-trifluoropentanoyl)-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;3,3,3-trifluoropropane-1,2-diamine;hydrochloride with MolForge

Related Compounds

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