(2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C46H53FN6O6 — CID 166058522

IUPAC(2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC46CCC(C(=O)O)(CC4)C6)C5)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C46H53FN6O6/c1-28-30(21-34(47)36-22-40(59-4)31(23-48-36)24-53-19-6-5-13-39(53)43(55)56)9-7-10-32(28)33-11-8-12-35(29(33)2)50-42(54)41-49-37-25-52(20-14-38(37)51(41)3)27-45-15-17-46(26-45,18-16-45)44(57)58/h7-12,21-23,39H,5-6,13-20,24-27H2,1-4H3,(H,50,54)(H,55,56)(H,57,58)/b34-21-/t39-,45?,46?/m0/s1
InChIKeyDIGUDYHEKGTXPD-DMSIWARBSA-N
MW804.96 g/mol
LogP7.66
Rot. Bonds12

About (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 166058522) has the molecular formula C46H53FN6O6 and a molecular weight of 804.96 g/mol. Its IUPAC name is (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID166058522
Molecular FormulaC46H53FN6O6
Molecular Weight804.96 g/mol
Exact Mass804.40
IUPAC Name(2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC46CCC(C(=O)O)(CC4)C6)C5)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C46H53FN6O6/c1-28-30(21-34(47)36-22-40(59-4)31(23-48-36)24-53-19-6-5-13-39(53)43(55)56)9-7-10-32(28)33-11-8-12-35(29(33)2)50-42(54)41-49-37-25-52(20-14-38(37)51(41)3)27-45-15-17-46(26-45,18-16-45)44(57)58/h7-12,21-23,39H,5-6,13-20,24-27H2,1-4H3,(H,50,54)(H,55,56)(H,57,58)/b34-21-/t39-,45?,46?/m0/s1
InChIKeyDIGUDYHEKGTXPD-DMSIWARBSA-N
XLogP7.66
TPSA150.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 166058522) is (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid is COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC46CCC(C(=O)O)(CC4)C6)C5)c3C)c2C)ncc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DIGUDYHEKGTXPD-DMSIWARBSA-N. The full InChI is InChI=1S/C46H53FN6O6/c1-28-30(21-34(47)36-22-40(59-4)31(23-48-36)24-53-19-6-5-13-39(53)43(55)56)9-7-10-32(28)33-11-8-12-35(29(33)2)50-42(54)41-49-37-25-52(20-14-38(37)51(41)3)27-45-15-17-46(26-45,18-16-45)44(57)58/h7-12,21-23,39H,5-6,13-20,24-27H2,1-4H3,(H,50,54)(H,55,56)(H,57,58)/b34-21-/t39-,45?,46?/m0/s1.
What are the key properties of (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 804.96 g/mol, XLogP of 7.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[(Z)-2-[3-[3-[[5-[(4-carboxy-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 166058522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).