5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

C83H99FN14O6 — CID 158407830

IUPAC5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCOCC3)cc3ncn(C(C)CC4CCCCN4C4CC(N5C(=O)C6(CCOCC6)c6ccc(-c7cc8ncn(C(C)C)c8c(Nc8ccc(C)c(C(=O)NC9CCC9)c8)n7)cc65)C4)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C83H99FN14O6/c1-48(2)87-78(99)63-43-69(66(84)34-51(63)6)92-77-75-71(45-68(91-77)54-19-22-64-72(37-54)97(80(101)82(64)23-30-103-31-24-82)60-39-58(40-60)93-27-10-8-11-28-93)86-47-96(75)52(7)35-57-16-9-12-29-94(57)59-41-61(42-59)98-73-36-53(18-21-65(73)83(81(98)102)25-32-104-33-26-83)67-44-70-74(95(46-85-70)49(3)4)76(90-67)88-56-20-17-50(5)62(38-56)79(100)89-55-14-13-15-55/h17-22,34,36-38,43-49,52,55,57-61H,8-16,23-33,35,39-42H2,1-7H3,(H,87,99)(H,88,90)(H,89,100)(H,91,92)
InChIKeyGYXPWQMUXVKBGR-UHFFFAOYSA-N
MW1407.79 g/mol
LogP14.60
Rot. Bonds18

About 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide

5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (PubChem CID 158407830) has the molecular formula C83H99FN14O6 and a molecular weight of 1407.79 g/mol. Its IUPAC name is 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
PubChem CID158407830
Molecular FormulaC83H99FN14O6
Molecular Weight1407.79 g/mol
Exact Mass1406.79
IUPAC Name5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCOCC3)cc3ncn(C(C)CC4CCCCN4C4CC(N5C(=O)C6(CCOCC6)c6ccc(-c7cc8ncn(C(C)C)c8c(Nc8ccc(C)c(C(=O)NC9CCC9)c8)n7)cc65)C4)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C83H99FN14O6/c1-48(2)87-78(99)63-43-69(66(84)34-51(63)6)92-77-75-71(45-68(91-77)54-19-22-64-72(37-54)97(80(101)82(64)23-30-103-31-24-82)60-39-58(40-60)93-27-10-8-11-28-93)86-47-96(75)52(7)35-57-16-9-12-29-94(57)59-41-61(42-59)98-73-36-53(18-21-65(73)83(81(98)102)25-32-104-33-26-83)67-44-70-74(95(46-85-70)49(3)4)76(90-67)88-56-20-17-50(5)62(38-56)79(100)89-55-14-13-15-55/h17-22,34,36-38,43-49,52,55,57-61H,8-16,23-33,35,39-42H2,1-7H3,(H,87,99)(H,88,90)(H,89,100)(H,91,92)
InChIKeyGYXPWQMUXVKBGR-UHFFFAOYSA-N
XLogP14.60
TPSA209.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.79
LogP ≤ 514.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide with MolForge

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Related Compounds

US11071730, Example 1
CID 146592388
US11071730, Example 136
CID 146592431
US11071730, Example 21
CID 146639939
US11071730, Example 6
CID 146639958
US11071730, Example 50
CID 146639971
US11071730, Example 26
CID 146639990
US11071730, Example 17
CID 146639997
US11071730, Example 23
CID 146639998
US11071730, Example 156
CID 146640015
US11071730, Example 16
CID 146640025
US11071730, Example 18
CID 146640029
US11071730, Example 25
CID 146640032

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide (CID 158407830) is 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCOCC3)cc3ncn(C(C)CC4CCCCN4C4CC(N5C(=O)C6(CCOCC6)c6ccc(-c7cc8ncn(C(C)C)c8c(Nc8ccc(C)c(C(=O)NC9CCC9)c8)n7)cc65)C4)c23)cc1C(=O)NC(C)C.
What is the InChIKey of 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is GYXPWQMUXVKBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H99FN14O6/c1-48(2)87-78(99)63-43-69(66(84)34-51(63)6)92-77-75-71(45-68(91-77)54-19-22-64-72(37-54)97(80(101)82(64)23-30-103-31-24-82)60-39-58(40-60)93-27-10-8-11-28-93)86-47-96(75)52(7)35-57-16-9-12-29-94(57)59-41-61(42-59)98-73-36-53(18-21-65(73)83(81(98)102)25-32-104-33-26-83)67-44-70-74(95(46-85-70)49(3)4)76(90-67)88-56-20-17-50(5)62(38-56)79(100)89-55-14-13-15-55/h17-22,34,36-38,43-49,52,55,57-61H,8-16,23-33,35,39-42H2,1-7H3,(H,87,99)(H,88,90)(H,89,100)(H,91,92).
What are the key properties of 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide?
5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 1407.79 g/mol, XLogP of 14.60, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-[1-[3-[6-[4-[3-(cyclobutylcarbamoyl)-4-methylanilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-oxane]-1-yl]cyclobutyl]piperidin-2-yl]propan-2-yl]-6-[2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-oxane]-6-yl]imidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 158407830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).