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

C22H24Cl2LiN6O5+ — CID 44625715

IUPAClithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)O)nc(N5CCC(C(=O)O)CC5)n4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C22H24Cl2N6O5.Li/c1-9-15(23)16(24)18(25-9)19(31)28-17-11-7-30(8-12(11)17)14-6-13(21(34)35)26-22(27-14)29-4-2-10(3-5-29)20(32)33;/h6,10-12,17,25H,2-5,7-8H2,1H3,(H,28,31)(H,32,33)(H,34,35);/q;+1/t11-,12+,17?;
InChIKeyVCCBRLRLTQFOLC-FLJPNMGQSA-N
MW530.32 g/mol
LogP-0.71
Rot. Bonds6

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

lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid (PubChem CID 44625715) has the molecular formula C22H24Cl2LiN6O5+ and a molecular weight of 530.32 g/mol. Its IUPAC name is lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Namelithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid
PubChem CID44625715
Molecular FormulaC22H24Cl2LiN6O5+
Molecular Weight530.32 g/mol
Exact Mass529.13
IUPAC Namelithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)O)nc(N5CCC(C(=O)O)CC5)n4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C22H24Cl2N6O5.Li/c1-9-15(23)16(24)18(25-9)19(31)28-17-11-7-30(8-12(11)17)14-6-13(21(34)35)26-22(27-14)29-4-2-10(3-5-29)20(32)33;/h6,10-12,17,25H,2-5,7-8H2,1H3,(H,28,31)(H,32,33)(H,34,35);/q;+1/t11-,12+,17?;
InChIKeyVCCBRLRLTQFOLC-FLJPNMGQSA-N
XLogP-0.71
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
lithium 6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 44625937
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
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
CID 68580265
lithium;2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid;hydride
CID 173076793
4-cyclohexyl-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44626075
4-cyclohexyl-2-[(5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 67211401
4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44625238
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid
CID 69361200
4-[(2-chlorophenyl)methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
CID 44626279
2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide
CID 87504869
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59406848

Frequently Asked Questions

What is the IUPAC name of lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid (CID 44625715) is lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)O)nc(N5CCC(C(=O)O)CC5)n4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid?
The InChIKey is VCCBRLRLTQFOLC-FLJPNMGQSA-N. The full InChI is InChI=1S/C22H24Cl2N6O5.Li/c1-9-15(23)16(24)18(25-9)19(31)28-17-11-7-30(8-12(11)17)14-6-13(21(34)35)26-22(27-14)29-4-2-10(3-5-29)20(32)33;/h6,10-12,17,25H,2-5,7-8H2,1H3,(H,28,31)(H,32,33)(H,34,35);/q;+1/t11-,12+,17?;.
What are the key properties of lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid?
lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid has a molecular weight of 530.32 g/mol, XLogP of -0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(4-carboxypiperidin-1-yl)-6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 44625715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).