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

C26H32Cl2LiN7O5 — CID 44625937

IUPAClithium 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
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)[O-])nc(N5CCC(NC(=O)OC(C)(C)C)CC5)n4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C26H33Cl2N7O5.Li/c1-12-18(27)19(28)21(29-12)22(36)33-20-14-10-35(11-15(14)20)17-9-16(23(37)38)31-24(32-17)34-7-5-13(6-8-34)30-25(39)40-26(2,3)4;/h9,13-15,20,29H,5-8,10-11H2,1-4H3,(H,30,39)(H,33,36)(H,37,38);/q;+1/p-1/t14-,15+,20?;
InChIKeyWMVZHUYEBMVKAD-VEPIOEHMSA-M
MW600.43 g/mol
LogP-0.85
Rot. Bonds6

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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate

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 (PubChem CID 44625937) has the molecular formula C26H32Cl2LiN7O5 and a molecular weight of 600.43 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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate.

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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID44625937
Molecular FormulaC26H32Cl2LiN7O5
Molecular Weight600.43 g/mol
Exact Mass599.20
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)[O-])nc(N5CCC(NC(=O)OC(C)(C)C)CC5)n4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C26H33Cl2N7O5.Li/c1-12-18(27)19(28)21(29-12)22(36)33-20-14-10-35(11-15(14)20)17-9-16(23(37)38)31-24(32-17)34-7-5-13(6-8-34)30-25(39)40-26(2,3)4;/h9,13-15,20,29H,5-8,10-11H2,1-4H3,(H,30,39)(H,33,36)(H,37,38);/q;+1/p-1/t14-,15+,20?;
InChIKeyWMVZHUYEBMVKAD-VEPIOEHMSA-M
XLogP-0.85
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.43
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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
tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 164530095
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
CID 68580265
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide
CID 87505531
methyl 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 151783095
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
lithium 4-[2-(cyclopentylamino)-2-oxoethyl]-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-carboxylate
CID 67499683
lithium 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-propyl-1,3-thiazole-5-carboxylate
CID 44625798
3,4-dichloro-5-methyl-N-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68582659

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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate (CID 44625937) 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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate.
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4cc(C(=O)[O-])nc(N5CCC(NC(=O)OC(C)(C)C)CC5)n4)C[C@@H]23)c(Cl)c1Cl.[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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is WMVZHUYEBMVKAD-VEPIOEHMSA-M. The full InChI is InChI=1S/C26H33Cl2N7O5.Li/c1-12-18(27)19(28)21(29-12)22(36)33-20-14-10-35(11-15(14)20)17-9-16(23(37)38)31-24(32-17)34-7-5-13(6-8-34)30-25(39)40-26(2,3)4;/h9,13-15,20,29H,5-8,10-11H2,1-4H3,(H,30,39)(H,33,36)(H,37,38);/q;+1/p-1/t14-,15+,20?;.
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate?
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 has a molecular weight of 600.43 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 44625937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).