2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid

C27H28F3N5O2 — CID 119098920

IUPAC2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC4CCC(C(=O)O)CC4C3)nc2)c1
InChIInChI=1S/C27H28F3N5O2/c1-16-10-22(33-24(11-16)34-23-13-21(6-8-31-23)27(28,29)30)19-4-5-25(32-14-19)35-9-7-17-2-3-18(26(36)37)12-20(17)15-35/h4-6,8,10-11,13-14,17-18,20H,2-3,7,9,12,15H2,1H3,(H,36,37)(H,31,33,34)
InChIKeyWJXSGEDCBUKGMT-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.94
Rot. Bonds5

About 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid

2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 119098920) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid
PubChem CID119098920
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC4CCC(C(=O)O)CC4C3)nc2)c1
InChIInChI=1S/C27H28F3N5O2/c1-16-10-22(33-24(11-16)34-23-13-21(6-8-31-23)27(28,29)30)19-4-5-25(32-14-19)35-9-7-17-2-3-18(26(36)37)12-20(17)15-35/h4-6,8,10-11,13-14,17-18,20H,2-3,7,9,12,15H2,1H3,(H,36,37)(H,31,33,34)
InChIKeyWJXSGEDCBUKGMT-UHFFFAOYSA-N
XLogP5.94
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid (CID 119098920) is 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC4CCC(C(=O)O)CC4C3)nc2)c1.
What is the InChIKey of 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is WJXSGEDCBUKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-16-10-22(33-24(11-16)34-23-13-21(6-8-31-23)27(28,29)30)19-4-5-25(32-14-19)35-9-7-17-2-3-18(26(36)37)12-20(17)15-35/h4-6,8,10-11,13-14,17-18,20H,2-3,7,9,12,15H2,1H3,(H,36,37)(H,31,33,34).
What are the key properties of 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid?
2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 511.55 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 119098920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).