2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C38H40F6N12O7 — CID 158804755

IUPAC2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESNC(CO)C(F)(F)F.O=C(NC(CO)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
InChIInChI=1S/C19H19F3N6O3.C16H15N5O3.C3H6F3NO/c20-19(21,22)14(10-29)25-17(30)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(31)26-15-3-1-2-7-23-15;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(7)1-8/h1-5,7,11,14,29H,6,8-10H2,(H,25,30)(H,23,26,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2,8H,1,7H2/t11-,14?;10-;/m00./s1
InChIKeyITXZAWGAKNEFEY-KFVMWKRHSA-N
MW890.80 g/mol
LogP3.43
Rot. Bonds7

About 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 158804755) has the molecular formula C38H40F6N12O7 and a molecular weight of 890.80 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID158804755
Molecular FormulaC38H40F6N12O7
Molecular Weight890.80 g/mol
Exact Mass890.30
IUPAC Name2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESNC(CO)C(F)(F)F.O=C(NC(CO)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
InChIInChI=1S/C19H19F3N6O3.C16H15N5O3.C3H6F3NO/c20-19(21,22)14(10-29)25-17(30)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(31)26-15-3-1-2-7-23-15;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(7)1-8/h1-5,7,11,14,29H,6,8-10H2,(H,25,30)(H,23,26,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2,8H,1,7H2/t11-,14?;10-;/m00./s1
InChIKeyITXZAWGAKNEFEY-KFVMWKRHSA-N
XLogP3.43
TPSA255.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.80
LogP ≤ 53.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 158804755) is 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is NC(CO)C(F)(F)F.O=C(NC(CO)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.
What is the InChIKey of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is ITXZAWGAKNEFEY-KFVMWKRHSA-N. The full InChI is InChI=1S/C19H19F3N6O3.C16H15N5O3.C3H6F3NO/c20-19(21,22)14(10-29)25-17(30)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(31)26-15-3-1-2-7-23-15;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(7)1-8/h1-5,7,11,14,29H,6,8-10H2,(H,25,30)(H,23,26,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2,8H,1,7H2/t11-,14?;10-;/m00./s1.
What are the key properties of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 890.80 g/mol, XLogP of 3.43, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 158804755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).