lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate

C17H14Cl3LiN4O3 — CID 44625623

IUPAClithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)[O-])cc(Cl)n4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C17H15Cl3N4O3.Li/c1-6-12(19)13(20)15(21-6)16(25)23-14-8-4-24(5-9(8)14)11-3-7(17(26)27)2-10(18)22-11;/h2-3,8-9,14,21H,4-5H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1/t8-,9+,14?;
InChIKeyAEHPWTCKCUUBRT-GQVCZMQVSA-M
MW435.62 g/mol
LogP-1.09
Rot. Bonds4

About lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate

lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate (PubChem CID 44625623) has the molecular formula C17H14Cl3LiN4O3 and a molecular weight of 435.62 g/mol. Its IUPAC name is lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namelithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate
PubChem CID44625623
Molecular FormulaC17H14Cl3LiN4O3
Molecular Weight435.62 g/mol
Exact Mass434.03
IUPAC Namelithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)[O-])cc(Cl)n4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C17H15Cl3N4O3.Li/c1-6-12(19)13(20)15(21-6)16(25)23-14-8-4-24(5-9(8)14)11-3-7(17(26)27)2-10(18)22-11;/h2-3,8-9,14,21H,4-5H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1/t8-,9+,14?;
InChIKeyAEHPWTCKCUUBRT-GQVCZMQVSA-M
XLogP-1.09
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate?
The IUPAC name of lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate (CID 44625623) is lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate.
What is the SMILES notation for lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate?
The canonical SMILES for lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)[O-])cc(Cl)n4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate?
The InChIKey is AEHPWTCKCUUBRT-GQVCZMQVSA-M. The full InChI is InChI=1S/C17H15Cl3N4O3.Li/c1-6-12(19)13(20)15(21-6)16(25)23-14-8-4-24(5-9(8)14)11-3-7(17(26)27)2-10(18)22-11;/h2-3,8-9,14,21H,4-5H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1/t8-,9+,14?;.
What are the key properties of lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate?
lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate has a molecular weight of 435.62 g/mol, XLogP of -1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-chloro-6-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-4-carboxylate is sourced from PubChem (CID 44625623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).