lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride

C20H23Cl2LiN6O3 — CID 173076809

IUPAClithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)O)nc(N5CCCC5)n4)C[C@@H]23)c(Cl)c1Cl.[H-].[Li+]
InChIInChI=1S/C20H22Cl2N6O3.Li.H/c1-9-14(21)15(22)17(23-9)18(29)26-16-10-7-28(8-11(10)16)13-6-12(19(30)31)24-20(25-13)27-4-2-3-5-27;;/h6,10-11,16,23H,2-5,7-8H2,1H3,(H,26,29)(H,30,31);;/q;+1;-1/t10-,11+,16?;;
InChIKeyCBOXKYIBGTTWKG-GMWUOBQLSA-N
MW473.29 g/mol
LogP-0.30
Rot. Bonds5

About lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride

lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride (PubChem CID 173076809) has the molecular formula C20H23Cl2LiN6O3 and a molecular weight of 473.29 g/mol. Its IUPAC name is lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride
PubChem CID173076809
Molecular FormulaC20H23Cl2LiN6O3
Molecular Weight473.29 g/mol
Exact Mass472.14
IUPAC Namelithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)O)nc(N5CCCC5)n4)C[C@@H]23)c(Cl)c1Cl.[H-].[Li+]
InChIInChI=1S/C20H22Cl2N6O3.Li.H/c1-9-14(21)15(22)17(23-9)18(29)26-16-10-7-28(8-11(10)16)13-6-12(19(30)31)24-20(25-13)27-4-2-3-5-27;;/h6,10-11,16,23H,2-5,7-8H2,1H3,(H,26,29)(H,30,31);;/q;+1;-1/t10-,11+,16?;;
InChIKeyCBOXKYIBGTTWKG-GMWUOBQLSA-N
XLogP-0.30
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride?
The IUPAC name of lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride (CID 173076809) is lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride.
What is the SMILES notation for lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride?
The canonical SMILES for lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)O)nc(N5CCCC5)n4)C[C@@H]23)c(Cl)c1Cl.[H-].[Li+].
What is the InChIKey of lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride?
The InChIKey is CBOXKYIBGTTWKG-GMWUOBQLSA-N. The full InChI is InChI=1S/C20H22Cl2N6O3.Li.H/c1-9-14(21)15(22)17(23-9)18(29)26-16-10-7-28(8-11(10)16)13-6-12(19(30)31)24-20(25-13)27-4-2-3-5-27;;/h6,10-11,16,23H,2-5,7-8H2,1H3,(H,26,29)(H,30,31);;/q;+1;-1/t10-,11+,16?;;.
What are the key properties of lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride?
lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride has a molecular weight of 473.29 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydride is sourced from PubChem (CID 173076809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).