(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid

C19H20F3N5O2 — CID 129137446

IUPAC(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCN(C(=O)O)C[C@@H]32)nc(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O2/c1-11-8-16(25-17(23-11)19(20,21)22)24-13-2-3-14-12(9-13)4-5-26-6-7-27(18(28)29)10-15(14)26/h2-3,8-9,15H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)/t15-/m0/s1
InChIKeyKNVFTOLBVJPNSC-HNNXBMFYSA-N
MW407.40 g/mol
LogP3.44
Rot. Bonds2

About (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid

(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid (PubChem CID 129137446) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
PubChem CID129137446
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCN(C(=O)O)C[C@@H]32)nc(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O2/c1-11-8-16(25-17(23-11)19(20,21)22)24-13-2-3-14-12(9-13)4-5-26-6-7-27(18(28)29)10-15(14)26/h2-3,8-9,15H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)/t15-/m0/s1
InChIKeyKNVFTOLBVJPNSC-HNNXBMFYSA-N
XLogP3.44
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The IUPAC name of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid (CID 129137446) is (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid.
What is the SMILES notation for (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The canonical SMILES for (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid is Cc1cc(Nc2ccc3c(c2)CCN2CCN(C(=O)O)C[C@@H]32)nc(C(F)(F)F)n1.
What is the InChIKey of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
The InChIKey is KNVFTOLBVJPNSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-11-8-16(25-17(23-11)19(20,21)22)24-13-2-3-14-12(9-13)4-5-26-6-7-27(18(28)29)10-15(14)26/h2-3,8-9,15H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)/t15-/m0/s1.
What are the key properties of (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid?
(11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-9-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylic acid is sourced from PubChem (CID 129137446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).