tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

C24H22ClF3N6O3 — CID 164579859

About tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 164579859) has the molecular formula C24H22ClF3N6O3 and a molecular weight of 534.93 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
• PubChem CID: 164579859
• Molecular Formula: C24H22ClF3N6O3
• Molecular Weight: 534.93 g/mol
• Exact Mass: 534.14
• IUPAC Name: tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ncc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1
• InChI: InChI=1S/C24H22ClF3N6O3/c1-23(2,3)37-22(36)34(12-13-4-5-18(29-7-13)24(26,27)28)21-32-8-14(9-33-21)19(35)17-11-31-20-16(17)6-15(25)10-30-20/h4-11,19,35H,12H2,1-3H3,(H,30,31)
• InChIKey: KGMSBOMSPQBIHX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (CID 164579859) is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ncc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1.

What is the InChIKey of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

The InChIKey is KGMSBOMSPQBIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3/c1-23(2,3)37-22(36)34(12-13-4-5-18(29-7-13)24(26,27)28)21-32-8-14(9-33-21)19(35)17-11-31-20-16(17)6-15(25)10-30-20/h4-11,19,35H,12H2,1-3H3,(H,30,31).

What are the key properties of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?

tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 534.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]pyrimidin-2-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 164579859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).