lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate

C29H27F2LiN4O3 — CID 171809870

IUPAClithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
SMILESCNC(=O)c1c[nH]c2c(C(C)C)cc(N3CCCc4cc(-c5ccc(C(=O)[O-])nc5)c(C(F)F)cc43)cc12.[Li+]
InChIInChI=1S/C29H28F2N4O3.Li/c1-15(2)19-10-18(11-21-23(28(36)32-3)14-34-26(19)21)35-8-4-5-16-9-20(22(27(30)31)12-25(16)35)17-6-7-24(29(37)38)33-13-17;/h6-7,9-15,27,34H,4-5,8H2,1-3H3,(H,32,36)(H,37,38);/q;+1/p-1
InChIKeyCACBBFKETFFRPA-UHFFFAOYSA-M
MW524.50 g/mol
LogP2.10
Rot. Bonds6

About lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate

lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (PubChem CID 171809870) has the molecular formula C29H27F2LiN4O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namelithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
PubChem CID171809870
Molecular FormulaC29H27F2LiN4O3
Molecular Weight524.50 g/mol
Exact Mass524.22
IUPAC Namelithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate
SMILESCNC(=O)c1c[nH]c2c(C(C)C)cc(N3CCCc4cc(-c5ccc(C(=O)[O-])nc5)c(C(F)F)cc43)cc12.[Li+]
InChIInChI=1S/C29H28F2N4O3.Li/c1-15(2)19-10-18(11-21-23(28(36)32-3)14-34-26(19)21)35-8-4-5-16-9-20(22(27(30)31)12-25(16)35)17-6-7-24(29(37)38)33-13-17;/h6-7,9-15,27,34H,4-5,8H2,1-3H3,(H,32,36)(H,37,38);/q;+1/p-1
InChIKeyCACBBFKETFFRPA-UHFFFAOYSA-M
XLogP2.10
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
The IUPAC name of lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate (CID 171809870) is lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
The canonical SMILES for lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate is CNC(=O)c1c[nH]c2c(C(C)C)cc(N3CCCc4cc(-c5ccc(C(=O)[O-])nc5)c(C(F)F)cc43)cc12.[Li+].
What is the InChIKey of lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
The InChIKey is CACBBFKETFFRPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28F2N4O3.Li/c1-15(2)19-10-18(11-21-23(28(36)32-3)14-34-26(19)21)35-8-4-5-16-9-20(22(27(30)31)12-25(16)35)17-6-7-24(29(37)38)33-13-17;/h6-7,9-15,27,34H,4-5,8H2,1-3H3,(H,32,36)(H,37,38);/q;+1/p-1.
What are the key properties of lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate?
lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate has a molecular weight of 524.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[7-(difluoromethyl)-1-[3-(methylcarbamoyl)-7-propan-2-yl-1H-indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 171809870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).