N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene

C33H48F6N6O — CID 143258750

IUPACN-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C.C=C(C)C(F)(F)F.CC.CCN(CC1CCC1)c1nc2c(cc1CN(C/C=C/CC(F)(F)F)c1cc(C)on1)c(C)nn2C
InChIInChI=1S/C25H33F3N6O.C4H5F3.C2H6.C2H4/c1-5-33(15-19-9-8-10-19)23-20(14-21-18(3)30-32(4)24(21)29-23)16-34(22-13-17(2)35-31-22)12-7-6-11-25(26,27)28;1-3(2)4(5,6)7;2*1-2/h6-7,13-14,19H,5,8-12,15-16H2,1-4H3;1H2,2H3;1-2H3;1-2H2/b7-6+;;;
InChIKeyRBGMINKHONAGAG-ZMVRRDJGSA-N
MW658.78 g/mol
LogP9.67
Rot. Bonds10

About N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene

N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene (PubChem CID 143258750) has the molecular formula C33H48F6N6O and a molecular weight of 658.78 g/mol. Its IUPAC name is N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene.

Molecular Properties

Compound NameN-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene
PubChem CID143258750
Molecular FormulaC33H48F6N6O
Molecular Weight658.78 g/mol
Exact Mass658.38
IUPAC NameN-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C.C=C(C)C(F)(F)F.CC.CCN(CC1CCC1)c1nc2c(cc1CN(C/C=C/CC(F)(F)F)c1cc(C)on1)c(C)nn2C
InChIInChI=1S/C25H33F3N6O.C4H5F3.C2H6.C2H4/c1-5-33(15-19-9-8-10-19)23-20(14-21-18(3)30-32(4)24(21)29-23)16-34(22-13-17(2)35-31-22)12-7-6-11-25(26,27)28;1-3(2)4(5,6)7;2*1-2/h6-7,13-14,19H,5,8-12,15-16H2,1-4H3;1H2,2H3;1-2H3;1-2H2/b7-6+;;;
InChIKeyRBGMINKHONAGAG-ZMVRRDJGSA-N
XLogP9.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene with MolForge

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Related Compounds

7-(difluoromethyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 654942
5-[1-[3-[5-(4-Cyclopropylphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-1,2-oxazole
CID 90005922
N-(5-methyl-3-isoxazolyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1249699
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 53500752
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-N-[(4-fluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 178294971
N-[[6-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 11556246
(5-{[(3,5-Bis-trifluoromethyl-benzyl)-(5-methyl-isoxazol-3-yl)-amino]-methyl}-1,3-dimethyl-1h-pyrazolo[3,4-b]pyridin-6-yl)-cyclobutylmethyl-ethyl-amine
CID 11692839
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]-5-methyl-1,2-oxazol-3-amine
CID 57444384
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-(dicyclopropylmethylamino)-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 57444385
N-(5-methyl-1,2-oxazol-3-yl)-5-[[6-(trifluoromethyl)pyridin-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[(dicyclopropylamino)methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 87868298
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[N-(dicyclopropylmethyl)anilino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 87898508

Frequently Asked Questions

What is the IUPAC name of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene?
The IUPAC name of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene (CID 143258750) is N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene.
What is the SMILES notation for N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene?
The canonical SMILES for N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene is C=C.C=C(C)C(F)(F)F.CC.CCN(CC1CCC1)c1nc2c(cc1CN(C/C=C/CC(F)(F)F)c1cc(C)on1)c(C)nn2C.
What is the InChIKey of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene?
The InChIKey is RBGMINKHONAGAG-ZMVRRDJGSA-N. The full InChI is InChI=1S/C25H33F3N6O.C4H5F3.C2H6.C2H4/c1-5-33(15-19-9-8-10-19)23-20(14-21-18(3)30-32(4)24(21)29-23)16-34(22-13-17(2)35-31-22)12-7-6-11-25(26,27)28;1-3(2)4(5,6)7;2*1-2/h6-7,13-14,19H,5,8-12,15-16H2,1-4H3;1H2,2H3;1-2H3;1-2H2/b7-6+;;;.
What are the key properties of N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene?
N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene has a molecular weight of 658.78 g/mol, XLogP of 9.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[cyclobutylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-N-[(E)-5,5,5-trifluoropent-2-enyl]-1,2-oxazol-3-amine;ethane;ethene;3,3,3-trifluoro-2-methylprop-1-ene is sourced from PubChem (CID 143258750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).