(9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

C21H21F3N6O5 — CID 122525657

IUPAC(9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)O)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C21H21F3N6O5/c1-35-20(34)27-10-6-7-11-15(8-10)30(19(33)21(22,23)24)14(18(31)32)5-3-2-4-12(26)17-28-13(9-25)16(11)29-17/h6-8,12,14H,2-5,26H2,1H3,(H,27,34)(H,28,29)(H,31,32)/t12-,14+/m0/s1
InChIKeySYWWBRQATBURAG-GXTWGEPZSA-N
MW494.43 g/mol
LogP3.05
Rot. Bonds2

About (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

(9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (PubChem CID 122525657) has the molecular formula C21H21F3N6O5 and a molecular weight of 494.43 g/mol. Its IUPAC name is (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.

Molecular Properties

Compound Name(9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
PubChem CID122525657
Molecular FormulaC21H21F3N6O5
Molecular Weight494.43 g/mol
Exact Mass494.15
IUPAC Name(9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)O)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C21H21F3N6O5/c1-35-20(34)27-10-6-7-11-15(8-10)30(19(33)21(22,23)24)14(18(31)32)5-3-2-4-12(26)17-28-13(9-25)16(11)29-17/h6-8,12,14H,2-5,26H2,1H3,(H,27,34)(H,28,29)(H,31,32)/t12-,14+/m0/s1
InChIKeySYWWBRQATBURAG-GXTWGEPZSA-N
XLogP3.05
TPSA174.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The IUPAC name of (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (CID 122525657) is (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.
What is the SMILES notation for (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The canonical SMILES for (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is COC(=O)Nc1ccc2c(c1)N(C(=O)C(F)(F)F)[C@@H](C(=O)O)CCCC[C@H](N)c1nc(C#N)c-2[nH]1.
What is the InChIKey of (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The InChIKey is SYWWBRQATBURAG-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H21F3N6O5/c1-35-20(34)27-10-6-7-11-15(8-10)30(19(33)21(22,23)24)14(18(31)32)5-3-2-4-12(26)17-28-13(9-25)16(11)29-17/h6-8,12,14H,2-5,26H2,1H3,(H,27,34)(H,28,29)(H,31,32)/t12-,14+/m0/s1.
What are the key properties of (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
(9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid has a molecular weight of 494.43 g/mol, XLogP of 3.05, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,14S)-14-amino-17-cyano-5-(methoxycarbonylamino)-8-(2,2,2-trifluoroacetyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is sourced from PubChem (CID 122525657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).