methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

C27H21F5N8O2 — CID 69256014

About methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 69256014) has the molecular formula C27H21F5N8O2 and a molecular weight of 584.51 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 69256014
• Molecular Formula: C27H21F5N8O2
• Molecular Weight: 584.51 g/mol
• Exact Mass: 584.17
• IUPAC Name: methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: COC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
• InChI: InChI=1S/C27H21F5N8O2/c1-42-26(41)39(13-14-6-8-16(9-7-14)27(30,31)32)22-23(33)36-25(37-24(22)34)40-20-11-17(28)12-35-21(20)19(38-40)10-15-4-2-3-5-18(15)29/h2-9,11-12H,10,13H2,1H3,(H4,33,34,36,37)
• InChIKey: WWGIJRCPDLEMDO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 69256014) is methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.

What is the InChIKey of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is WWGIJRCPDLEMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N8O2/c1-42-26(41)39(13-14-6-8-16(9-7-14)27(30,31)32)22-23(33)36-25(37-24(22)34)40-20-11-17(28)12-35-21(20)19(38-40)10-15-4-2-3-5-18(15)29/h2-9,11-12H,10,13H2,1H3,(H4,33,34,36,37).

What are the key properties of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?

methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 584.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 69256014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).