2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C98H135F2N13O6 — CID 160735874

IUPAC2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N2CC(F)(F)C2)CC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N2CCCCC2)CC1.CCc1c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c(cnn2C)c1N(CC)C1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C34H49N5O2.C33H46N4O2.C31H40F2N4O2/c1-7-27-29(32(40)14-13-28-24(4)19-23(3)20-33(28)41)21-31-30(22-35-37(31)6)34(27)39(8-2)26-11-9-25(10-12-26)38-17-15-36(5)16-18-38;1-6-37(26-12-10-25(11-13-26)36-16-8-7-9-17-36)33-24(4)28(20-30-29(33)21-34-35(30)5)31(38)15-14-27-23(3)18-22(2)19-32(27)39;1-6-37(23-9-7-22(8-10-23)36-17-31(32,33)18-36)30-21(4)25(15-27-26(30)16-34-35(27)5)28(38)12-11-24-20(3)13-19(2)14-29(24)39/h19,21-22,25-26H,7-18,20H2,1-6H3;18,20-21,25-26H,6-17,19H2,1-5H3;13,15-16,22-23H,6-12,14,17-18H2,1-5H3
InChIKeyRUYAYOZGFCFWRE-UHFFFAOYSA-N
MW1629.24 g/mol
LogP18.59
Rot. Bonds25

About 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 160735874) has the molecular formula C98H135F2N13O6 and a molecular weight of 1629.24 g/mol. Its IUPAC name is 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID160735874
Molecular FormulaC98H135F2N13O6
Molecular Weight1629.24 g/mol
Exact Mass1628.06
IUPAC Name2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N2CC(F)(F)C2)CC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N2CCCCC2)CC1.CCc1c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c(cnn2C)c1N(CC)C1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C34H49N5O2.C33H46N4O2.C31H40F2N4O2/c1-7-27-29(32(40)14-13-28-24(4)19-23(3)20-33(28)41)21-31-30(22-35-37(31)6)34(27)39(8-2)26-11-9-25(10-12-26)38-17-15-36(5)16-18-38;1-6-37(26-12-10-25(11-13-26)36-16-8-7-9-17-36)33-24(4)28(20-30-29(33)21-34-35(30)5)31(38)15-14-27-23(3)18-22(2)19-32(27)39;1-6-37(23-9-7-22(8-10-23)36-17-31(32,33)18-36)30-21(4)25(15-27-26(30)16-34-35(27)5)28(38)12-11-24-20(3)13-19(2)14-29(24)39/h19,21-22,25-26H,7-18,20H2,1-6H3;18,20-21,25-26H,6-17,19H2,1-5H3;13,15-16,22-23H,6-12,14,17-18H2,1-5H3
InChIKeyRUYAYOZGFCFWRE-UHFFFAOYSA-N
XLogP18.59
TPSA178.56 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.24
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 160735874) is 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N2CC(F)(F)C2)CC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N2CCCCC2)CC1.CCc1c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c(cnn2C)c1N(CC)C1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is RUYAYOZGFCFWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O2.C33H46N4O2.C31H40F2N4O2/c1-7-27-29(32(40)14-13-28-24(4)19-23(3)20-33(28)41)21-31-30(22-35-37(31)6)34(27)39(8-2)26-11-9-25(10-12-26)38-17-15-36(5)16-18-38;1-6-37(26-12-10-25(11-13-26)36-16-8-7-9-17-36)33-24(4)28(20-30-29(33)21-34-35(30)5)31(38)15-14-27-23(3)18-22(2)19-32(27)39;1-6-37(23-9-7-22(8-10-23)36-17-31(32,33)18-36)30-21(4)25(15-27-26(30)16-34-35(27)5)28(38)12-11-24-20(3)13-19(2)14-29(24)39/h19,21-22,25-26H,7-18,20H2,1-6H3;18,20-21,25-26H,6-17,19H2,1-5H3;13,15-16,22-23H,6-12,14,17-18H2,1-5H3.
What are the key properties of 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 1629.24 g/mol, XLogP of 18.59, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[5-ethyl-4-[ethyl-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-(4-piperidin-1-ylcyclohexyl)amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 160735874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).