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

C22H22F6N8 — CID 173179314

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
SMILESCCc1nn(CC)c2ncc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12
InChIInChI=1S/C22H22F6N8/c1-4-18-17-8-14(10-29-19(17)36(5-2)31-18)12-35(20-30-33-34(3)32-20)11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h6-10H,4-5,11-12H2,1-3H3
InChIKeyNDKRBVRHGXFTHH-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.78
Rot. Bonds7

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine (PubChem CID 173179314) has the molecular formula C22H22F6N8 and a molecular weight of 512.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
PubChem CID173179314
Molecular FormulaC22H22F6N8
Molecular Weight512.46 g/mol
Exact Mass512.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
SMILESCCc1nn(CC)c2ncc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12
InChIInChI=1S/C22H22F6N8/c1-4-18-17-8-14(10-29-19(17)36(5-2)31-18)12-35(20-30-33-34(3)32-20)11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h6-10H,4-5,11-12H2,1-3H3
InChIKeyNDKRBVRHGXFTHH-UHFFFAOYSA-N
XLogP4.78
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1,2-diethylpyrrolo[2,3-b]pyridin-5-yl)methyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 173179344
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[(1,2,6-triethylpyrrolo[2,3-b]pyridin-5-yl)methyl]tetrazol-5-amine
CID 173179313
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(6-ethyl-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 162582007
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966457
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
CID 57486811
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine
CID 162583578
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
CID 25012395
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
CID 11707017
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 11721268
N-[[2-(2-amino-1-cyclopentylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87636189
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966549
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1S)-1-piperidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24757852

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine (CID 173179314) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine is CCc1nn(CC)c2ncc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)cc12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?
The InChIKey is NDKRBVRHGXFTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N8/c1-4-18-17-8-14(10-29-19(17)36(5-2)31-18)12-35(20-30-33-34(3)32-20)11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine has a molecular weight of 512.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1,3-diethylpyrazolo[3,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 173179314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).