8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide

C69H53F2N13O3S — CID 90853181

IUPAC8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(C2CCN(Cc3ccc(-c4cccc5ccc(C(=O)Nc6nccs6)nc45)nc3)C2)c2cccc(-c3ccc(CN4CCC(c5cc(C(=O)Nc6cccnc6)nc6c(-c7c(F)cccc7F)cccc56)C4)cn3)c2n1
InChIInChI=1S/C69H53F2N13O3S/c70-55-15-4-16-56(71)62(55)52-14-3-11-49-54(32-61(81-65(49)52)68(87)78-47-9-6-26-73-36-47)45-24-29-84(40-45)38-42-18-21-58(76-34-42)51-13-2-10-48-53(31-60(80-64(48)51)67(86)77-46-8-5-25-72-35-46)44-23-28-83(39-44)37-41-17-20-57(75-33-41)50-12-1-7-43-19-22-59(79-63(43)50)66(85)82-69-74-27-30-88-69/h1-22,25-27,30-36,44-45H,23-24,28-29,37-40H2,(H,77,86)(H,78,87)(H,74,82,85)
InChIKeyNRDAUQFOJLBAAS-UHFFFAOYSA-N
MW1182.33 g/mol
LogP13.38
Rot. Bonds15

About 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide

8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide (PubChem CID 90853181) has the molecular formula C69H53F2N13O3S and a molecular weight of 1182.33 g/mol. Its IUPAC name is 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
PubChem CID90853181
Molecular FormulaC69H53F2N13O3S
Molecular Weight1182.33 g/mol
Exact Mass1181.41
IUPAC Name8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)c1cc(C2CCN(Cc3ccc(-c4cccc5ccc(C(=O)Nc6nccs6)nc45)nc3)C2)c2cccc(-c3ccc(CN4CCC(c5cc(C(=O)Nc6cccnc6)nc6c(-c7c(F)cccc7F)cccc56)C4)cn3)c2n1
InChIInChI=1S/C69H53F2N13O3S/c70-55-15-4-16-56(71)62(55)52-14-3-11-49-54(32-61(81-65(49)52)68(87)78-47-9-6-26-73-36-47)45-24-29-84(40-45)38-42-18-21-58(76-34-42)51-13-2-10-48-53(31-60(80-64(48)51)67(86)77-46-8-5-25-72-35-46)44-23-28-83(39-44)37-41-17-20-57(75-33-41)50-12-1-7-43-19-22-59(79-63(43)50)66(85)82-69-74-27-30-88-69/h1-22,25-27,30-36,44-45H,23-24,28-29,37-40H2,(H,77,86)(H,78,87)(H,74,82,85)
InChIKeyNRDAUQFOJLBAAS-UHFFFAOYSA-N
XLogP13.38
TPSA196.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.33
LogP ≤ 513.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide with MolForge

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Related Compounds

N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 46871775
N-(1,3-thiazol-2-yl)-8-[3-(trifluoromethyl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 46908506
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;2,3,5,6-tetrafluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 87791351
8-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 89033856
N-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 89033944
N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 89033948
N-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 89033976
8-[3-(difluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 89034090
N-[2-[4-[(2-ethyl-3,5-dimethylphenyl)carbamoyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-b]pyrazin-1-yl]ethyl]-N,4-dimethyl-2-[[1-[2-[2-[[1-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-b]pyrazine-4-carbonyl]amino]-1,3-thiazol-5-yl]ethyl]-2-oxo-6-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-b]pyrazine-4-carbonyl]amino]-1,3-thiazole-5-carboxamide
CID 123769635
4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzamide
CID 139325342
2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide
CID 145133910
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone
CID 158494852

Frequently Asked Questions

What is the IUPAC name of 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The IUPAC name of 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide (CID 90853181) is 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide.
What is the SMILES notation for 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The canonical SMILES for 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide is O=C(Nc1cccnc1)c1cc(C2CCN(Cc3ccc(-c4cccc5ccc(C(=O)Nc6nccs6)nc45)nc3)C2)c2cccc(-c3ccc(CN4CCC(c5cc(C(=O)Nc6cccnc6)nc6c(-c7c(F)cccc7F)cccc56)C4)cn3)c2n1.
What is the InChIKey of 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
The InChIKey is NRDAUQFOJLBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H53F2N13O3S/c70-55-15-4-16-56(71)62(55)52-14-3-11-49-54(32-61(81-65(49)52)68(87)78-47-9-6-26-73-36-47)45-24-29-84(40-45)38-42-18-21-58(76-34-42)51-13-2-10-48-53(31-60(80-64(48)51)67(86)77-46-8-5-25-72-35-46)44-23-28-83(39-44)37-41-17-20-57(75-33-41)50-12-1-7-43-19-22-59(79-63(43)50)66(85)82-69-74-27-30-88-69/h1-22,25-27,30-36,44-45H,23-24,28-29,37-40H2,(H,77,86)(H,78,87)(H,74,82,85).
What are the key properties of 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide?
8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide has a molecular weight of 1182.33 g/mol, XLogP of 13.38, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[[3-[8-(2,6-difluorophenyl)-2-(pyridin-3-ylcarbamoyl)quinolin-4-yl]pyrrolidin-1-yl]methyl]-2-pyridinyl]-N-pyridin-3-yl-4-[1-[[6-[2-(1,3-thiazol-2-ylcarbamoyl)quinolin-8-yl]-3-pyridinyl]methyl]pyrrolidin-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 90853181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).