N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide

C50H51F2N13O3 — CID 167500727

IUPACN-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide
SMILESCOc1ccc2c(N3C[C@@H](CC4CC4[C@@H]4CN(c5ccc(C(=O)Nc6cc(F)c7nc(C)cn7c6)c6nccnc56)C[C@H](C)N4)N[C@@H](C)C3)ccc(C(=O)Nc3cc(F)c4nc(C)cn4c3)c2n1
InChIInChI=1S/C50H51F2N13O3/c1-26-18-62(41-9-6-35(44-34(41)8-11-43(61-44)68-5)49(66)59-32-16-38(51)47-57-28(3)20-64(47)23-32)22-31(55-26)14-30-15-37(30)40-25-63(19-27(2)56-40)42-10-7-36(45-46(42)54-13-12-53-45)50(67)60-33-17-39(52)48-58-29(4)21-65(48)24-33/h6-13,16-17,20-21,23-24,26-27,30-31,37,40,55-56H,14-15,18-19,22,25H2,1-5H3,(H,59,66)(H,60,67)/t26-,27-,30?,31+,37?,40-/m0/s1
InChIKeyGZLPXKALCIFJSE-JUCARATNSA-N
MW920.04 g/mol
LogP6.94
Rot. Bonds10

About N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide

N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide (PubChem CID 167500727) has the molecular formula C50H51F2N13O3 and a molecular weight of 920.04 g/mol. Its IUPAC name is N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide
PubChem CID167500727
Molecular FormulaC50H51F2N13O3
Molecular Weight920.04 g/mol
Exact Mass919.42
IUPAC NameN-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide
SMILESCOc1ccc2c(N3C[C@@H](CC4CC4[C@@H]4CN(c5ccc(C(=O)Nc6cc(F)c7nc(C)cn7c6)c6nccnc56)C[C@H](C)N4)N[C@@H](C)C3)ccc(C(=O)Nc3cc(F)c4nc(C)cn4c3)c2n1
InChIInChI=1S/C50H51F2N13O3/c1-26-18-62(41-9-6-35(44-34(41)8-11-43(61-44)68-5)49(66)59-32-16-38(51)47-57-28(3)20-64(47)23-32)22-31(55-26)14-30-15-37(30)40-25-63(19-27(2)56-40)42-10-7-36(45-46(42)54-13-12-53-45)50(67)60-33-17-39(52)48-58-29(4)21-65(48)24-33/h6-13,16-17,20-21,23-24,26-27,30-31,37,40,55-56H,14-15,18-19,22,25H2,1-5H3,(H,59,66)(H,60,67)/t26-,27-,30?,31+,37?,40-/m0/s1
InChIKeyGZLPXKALCIFJSE-JUCARATNSA-N
XLogP6.94
TPSA171.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.04
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide?
The IUPAC name of N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide (CID 167500727) is N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide?
The canonical SMILES for N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide is COc1ccc2c(N3C[C@@H](CC4CC4[C@@H]4CN(c5ccc(C(=O)Nc6cc(F)c7nc(C)cn7c6)c6nccnc56)C[C@H](C)N4)N[C@@H](C)C3)ccc(C(=O)Nc3cc(F)c4nc(C)cn4c3)c2n1.
What is the InChIKey of N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide?
The InChIKey is GZLPXKALCIFJSE-JUCARATNSA-N. The full InChI is InChI=1S/C50H51F2N13O3/c1-26-18-62(41-9-6-35(44-34(41)8-11-43(61-44)68-5)49(66)59-32-16-38(51)47-57-28(3)20-64(47)23-32)22-31(55-26)14-30-15-37(30)40-25-63(19-27(2)56-40)42-10-7-36(45-46(42)54-13-12-53-45)50(67)60-33-17-39(52)48-58-29(4)21-65(48)24-33/h6-13,16-17,20-21,23-24,26-27,30-31,37,40,55-56H,14-15,18-19,22,25H2,1-5H3,(H,59,66)(H,60,67)/t26-,27-,30?,31+,37?,40-/m0/s1.
What are the key properties of N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide?
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide has a molecular weight of 920.04 g/mol, XLogP of 6.94, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-[(3R,5S)-3-[2-[[(2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-6-methylpiperazin-2-yl]methyl]cyclopropyl]-5-methylpiperazin-1-yl]quinoxaline-5-carboxamide is sourced from PubChem (CID 167500727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).