N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C27H31F6N9 — CID 57444379

About N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 57444379) has the molecular formula C27H31F6N9 and a molecular weight of 595.60 g/mol. Its IUPAC name is N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 57444379
• Molecular Formula: C27H31F6N9
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.26
• IUPAC Name: N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: Cc1nn(C)c2nc(C(CN)CC3CCC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12
• InChI: InChI=1S/C27H31F6N9/c1-15-22-10-19(23(35-24(22)40(2)37-15)18(12-34)7-16-5-4-6-16)14-42(25-36-39-41(3)38-25)13-17-8-20(26(28,29)30)11-21(9-17)27(31,32)33/h8-11,16,18H,4-7,12-14,34H2,1-3H3
• InChIKey: DJQIHJLQTBUVSH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 103.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 57444379) is N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cc1nn(C)c2nc(C(CN)CC3CCC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12.

What is the InChIKey of N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is DJQIHJLQTBUVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N9/c1-15-22-10-19(23(35-24(22)40(2)37-15)18(12-34)7-16-5-4-6-16)14-42(25-36-39-41(3)38-25)13-17-8-20(26(28,29)30)11-21(9-17)27(31,32)33/h8-11,16,18H,4-7,12-14,34H2,1-3H3.

What are the key properties of N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 595.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1-amino-3-cyclobutylpropan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 57444379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).