About tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (PubChem CID 167617588) has the molecular formula C186H220ClF9N26O13
and a molecular weight of 3234.41 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (CID 167617588) is tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)N2CCC(C3CCN(Cc4ccc(-c5cn(C6CCC(O)CC6)c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)CC2)cc1)Cc1ccc(-c2ccc3c(cnn3CC3CC3)c2)cc1.CC(C)(C)OC(=O)N(Cc1ccc(C(=O)O)cc1)Cc1ccc(-c2ccc3c(cnn3CC3CC3)c2)cc1.Cl.O=C(c1ccc(CCCc2ccc(-c3ccc4c(cnn4CC4CC4)c3)cc2)cc1)N1CCC(C2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1.O=CO.OC1CCC(n2cc(-c3ccc(CN4CCC(C5CCNCC5)CC4)cc3)c3cnc(NCCC(F)(F)F)nc32)CC1.
What is the InChIKey of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?
The InChIKey is AHMLSEIBJRRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H74F3N9O4.C59H67F3N8O2.C32H43F3N6O.C31H33N3O4.CH2O2.ClH/c1-62(2,3)79-61(78)73(38-43-6-12-46(13-7-43)51-18-23-57-52(34-51)35-69-75(57)40-45-4-5-45)39-44-10-16-50(17-11-44)59(77)72-32-26-48(27-33-72)47-24-30-71(31-25-47)37-42-8-14-49(15-9-42)56-41-74(53-19-21-54(76)22-20-53)58-55(56)36-68-60(70-58)67-29-28-63(64,65)66;60-59(61,62)28-29-63-58-64-36-53-54(39-69(56(53)66-58)51-19-21-52(71)22-20-51)47-14-10-42(11-15-47)37-67-30-24-45(25-31-67)46-26-32-68(33-27-46)57(72)48-16-8-41(9-17-48)3-1-2-40-6-12-44(13-7-40)49-18-23-55-50(34-49)35-65-70(55)38-43-4-5-43;33-32(34,35)13-16-37-31-38-19-28-29(21-41(30(28)39-31)26-5-7-27(42)8-6-26)25-3-1-22(2-4-25)20-40-17-11-24(12-18-40)23-9-14-36-15-10-23;1-31(2,3)38-30(37)33(19-22-8-12-25(13-9-22)29(35)36)18-21-6-10-24(11-7-21)26-14-15-28-27(16-26)17-32-34(28)20-23-4-5-23;2-1-3;/h6-18,23,34-36,41,45,47-48,53-54,76H,4-5,19-22,24-33,37-40H2,1-3H3,(H,67,68,70);6-18,23,34-36,39,43,45-46,51-52,71H,1-5,19-22,24-33,37-38H2,(H,63,64,66);1-4,19,21,23-24,26-27,36,42H,5-18,20H2,(H,37,38,39);6-17,23H,4-5,18-20H2,1-3H3,(H,35,36);1H,(H,2,3);1H.
What are the key properties of tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?
tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride has a molecular weight of 3234.41 g/mol, XLogP of 38.39, 48 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl]-N-[[4-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carbonyl]phenyl]methyl]carbamate;4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid;[4-[3-[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]propyl]phenyl]-[4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]methanone;formic acid;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 167617588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).