methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate

C23H26ClF3N6O3 — CID 169428924

About methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate

methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate (PubChem CID 169428924) has the molecular formula C23H26ClF3N6O3 and a molecular weight of 526.95 g/mol. Its IUPAC name is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate
• PubChem CID: 169428924
• Molecular Formula: C23H26ClF3N6O3
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.17
• IUPAC Name: methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1OCC(F)(F)F
• InChI: InChI=1S/C23H26ClF3N6O3/c1-22(2)7-6-12(8-30-22)31-20-29-10-15(24)17(33-20)14-9-28-18-13(14)4-5-16(32-21(34)35-3)19(18)36-11-23(25,26)27/h4-5,9-10,12,28,30H,6-8,11H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1
• InChIKey: QRHIIEIVAUCUIX-LBPRGKRZSA-N
• XLogP: 5.34
• TPSA: 113.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate?

The IUPAC name of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate (CID 169428924) is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate.

What is the SMILES notation for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate?

The canonical SMILES for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1OCC(F)(F)F.

What is the InChIKey of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate?

The InChIKey is QRHIIEIVAUCUIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H26ClF3N6O3/c1-22(2)7-6-12(8-30-22)31-20-29-10-15(24)17(33-20)14-9-28-18-13(14)4-5-16(32-21(34)35-3)19(18)36-11-23(25,26)27/h4-5,9-10,12,28,30H,6-8,11H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1.

What are the key properties of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate?

methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate has a molecular weight of 526.95 g/mol, XLogP of 5.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethoxy)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).