methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate

C20H21F3N4O2 — CID 67183356

IUPACmethyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c1
InChIInChI=1S/C20H21F3N4O2/c1-27-17-3-4-24-10-15(17)14-6-12(7-16(18(14)27)20(21,22)23)26-13-5-11(8-25-9-13)19(28)29-2/h5-9,15,17,24,26H,3-4,10H2,1-2H3/t15-,17-/m1/s1
InChIKeyCXIDLOKTYGIOJX-NVXWUHKLSA-N
MW406.41 g/mol
LogP3.53
Rot. Bonds3

About methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate

methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate (PubChem CID 67183356) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate
PubChem CID67183356
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Namemethyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c1
InChIInChI=1S/C20H21F3N4O2/c1-27-17-3-4-24-10-15(17)14-6-12(7-16(18(14)27)20(21,22)23)26-13-5-11(8-25-9-13)19(28)29-2/h5-9,15,17,24,26H,3-4,10H2,1-2H3/t15-,17-/m1/s1
InChIKeyCXIDLOKTYGIOJX-NVXWUHKLSA-N
XLogP3.53
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate (CID 67183356) is methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate is COC(=O)c1cncc(Nc2cc3c(c(C(F)(F)F)c2)N(C)[C@@H]2CCNC[C@H]32)c1.
What is the InChIKey of methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate?
The InChIKey is CXIDLOKTYGIOJX-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-27-17-3-4-24-10-15(17)14-6-12(7-16(18(14)27)20(21,22)23)26-13-5-11(8-25-9-13)19(28)29-2/h5-9,15,17,24,26H,3-4,10H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate?
methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 67183356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).