[4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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

C58H66F3N9O2 — CID 147661024

About [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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

[4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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 (PubChem CID 147661024) has the molecular formula C58H66F3N9O2 and a molecular weight of 978.22 g/mol. Its IUPAC name is [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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.

Molecular Properties

• Compound Name: [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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
• PubChem CID: 147661024
• Molecular Formula: C58H66F3N9O2
• Molecular Weight: 978.22 g/mol
• Exact Mass: 977.53
• IUPAC Name: [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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
• SMILES: O=C(c1ccc(CNCc2ccc(-c3ccc4c(cnn4CC4CC4)c3)cc2)cc1)N1CCC(C2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1
• InChI: InChI=1S/C58H66F3N9O2/c59-58(60,61)25-26-63-57-64-35-52-53(38-69(55(52)66-57)50-16-18-51(71)19-17-50)46-11-7-41(8-12-46)36-67-27-21-44(22-28-67)45-23-29-68(30-24-45)56(72)47-13-5-40(6-14-47)33-62-32-39-3-9-43(10-4-39)48-15-20-54-49(31-48)34-65-70(54)37-42-1-2-42/h3-15,20,31,34-35,38,42,44-45,50-51,62,71H,1-2,16-19,21-30,32-33,36-37H2,(H,63,64,66)
• InChIKey: GLIZQHPRGCENCO-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 116.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.22
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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?

The IUPAC name of [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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 (CID 147661024) is [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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.

What is the SMILES notation for [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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?

The canonical SMILES for [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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 is O=C(c1ccc(CNCc2ccc(-c3ccc4c(cnn4CC4CC4)c3)cc2)cc1)N1CCC(C2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1.

What is the InChIKey of [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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?

The InChIKey is GLIZQHPRGCENCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66F3N9O2/c59-58(60,61)25-26-63-57-64-35-52-53(38-69(55(52)66-57)50-16-18-51(71)19-17-50)46-11-7-41(8-12-46)36-67-27-21-44(22-28-67)45-23-29-68(30-24-45)56(72)47-13-5-40(6-14-47)33-62-32-39-3-9-43(10-4-39)48-15-20-54-49(31-48)34-65-70(54)37-42-1-2-42/h3-15,20,31,34-35,38,42,44-45,50-51,62,71H,1-2,16-19,21-30,32-33,36-37H2,(H,63,64,66).

What are the key properties of [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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?

[4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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 has a molecular weight of 978.22 g/mol, XLogP of 11.42, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]methylamino]methyl]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 is sourced from PubChem (CID 147661024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).