1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol

C47H48ClF4N15O3 — CID 126732645

IUPAC1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C)n(C5CN(c6cc(Nc7cc(C8CC8)[nH]n7)nc(Oc7ccc8[nH]c(C)cc8c7Cl)n6)CCN5CC(F)(F)F)n4)cc(N4CCC(O)CC4)n3)ccc2[nH]1
InChIInChI=1S/C47H48ClF4N15O3/c1-24-16-29-31(53-24)6-8-34(43(29)48)69-45-57-36(55-38-19-33(61-62-38)27-4-5-27)21-41(60-45)65-14-15-66(23-47(50,51)52)42(22-65)67-26(3)18-39(63-67)56-37-20-40(64-12-10-28(68)11-13-64)59-46(58-37)70-35-9-7-32-30(44(35)49)17-25(2)54-32/h6-9,16-21,27-28,42,53-54,68H,4-5,10-15,22-23H2,1-3H3,(H,56,58,59,63)(H2,55,57,60,61,62)
InChIKeyIQVMCKPQXBRMCT-UHFFFAOYSA-N
MW982.45 g/mol
LogP9.66
Rot. Bonds13

About 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol

1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 126732645) has the molecular formula C47H48ClF4N15O3 and a molecular weight of 982.45 g/mol. Its IUPAC name is 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol
PubChem CID126732645
Molecular FormulaC47H48ClF4N15O3
Molecular Weight982.45 g/mol
Exact Mass981.37
IUPAC Name1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C)n(C5CN(c6cc(Nc7cc(C8CC8)[nH]n7)nc(Oc7ccc8[nH]c(C)cc8c7Cl)n6)CCN5CC(F)(F)F)n4)cc(N4CCC(O)CC4)n3)ccc2[nH]1
InChIInChI=1S/C47H48ClF4N15O3/c1-24-16-29-31(53-24)6-8-34(43(29)48)69-45-57-36(55-38-19-33(61-62-38)27-4-5-27)21-41(60-45)65-14-15-66(23-47(50,51)52)42(22-65)67-26(3)18-39(63-67)56-37-20-40(64-12-10-28(68)11-13-64)59-46(58-37)70-35-9-7-32-30(44(35)49)17-25(2)54-32/h6-9,16-21,27-28,42,53-54,68H,4-5,10-15,22-23H2,1-3H3,(H,56,58,59,63)(H2,55,57,60,61,62)
InChIKeyIQVMCKPQXBRMCT-UHFFFAOYSA-N
XLogP9.66
TPSA202.11 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.45
LogP ≤ 59.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol (CID 126732645) is 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol is Cc1cc2c(F)c(Oc3nc(Nc4cc(C)n(C5CN(c6cc(Nc7cc(C8CC8)[nH]n7)nc(Oc7ccc8[nH]c(C)cc8c7Cl)n6)CCN5CC(F)(F)F)n4)cc(N4CCC(O)CC4)n3)ccc2[nH]1.
What is the InChIKey of 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is IQVMCKPQXBRMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48ClF4N15O3/c1-24-16-29-31(53-24)6-8-34(43(29)48)69-45-57-36(55-38-19-33(61-62-38)27-4-5-27)21-41(60-45)65-14-15-66(23-47(50,51)52)42(22-65)67-26(3)18-39(63-67)56-37-20-40(64-12-10-28(68)11-13-64)59-46(58-37)70-35-9-7-32-30(44(35)49)17-25(2)54-32/h6-9,16-21,27-28,42,53-54,68H,4-5,10-15,22-23H2,1-3H3,(H,56,58,59,63)(H2,55,57,60,61,62).
What are the key properties of 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol?
1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 982.45 g/mol, XLogP of 9.66, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[1-[4-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-yl]-5-methylpyrazol-3-yl]amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 126732645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).