3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

C26H32F4N6O — CID 162773671

IUPAC3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCN(C)[C@@H]1CCN(c2nn(C3CCC(Oc4cccc(C(F)(F)F)c4F)CC3)c3cc(N)ncc23)C1
InChIInChI=1S/C26H32F4N6O/c1-3-34(2)17-11-12-35(15-17)25-19-14-32-23(31)13-21(19)36(33-25)16-7-9-18(10-8-16)37-22-6-4-5-20(24(22)27)26(28,29)30/h4-6,13-14,16-18H,3,7-12,15H2,1-2H3,(H2,31,32)/t16?,17-,18?/m1/s1
InChIKeyHWXWFTHPBNQPBF-LXPRWKDFSA-N
MW520.58 g/mol
LogP5.26
Rot. Bonds6

About 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 162773671) has the molecular formula C26H32F4N6O and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound Name3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID162773671
Molecular FormulaC26H32F4N6O
Molecular Weight520.58 g/mol
Exact Mass520.26
IUPAC Name3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCN(C)[C@@H]1CCN(c2nn(C3CCC(Oc4cccc(C(F)(F)F)c4F)CC3)c3cc(N)ncc23)C1
InChIInChI=1S/C26H32F4N6O/c1-3-34(2)17-11-12-35(15-17)25-19-14-32-23(31)13-21(19)36(33-25)16-7-9-18(10-8-16)37-22-6-4-5-20(24(22)27)26(28,29)30/h4-6,13-14,16-18H,3,7-12,15H2,1-2H3,(H2,31,32)/t16?,17-,18?/m1/s1
InChIKeyHWXWFTHPBNQPBF-LXPRWKDFSA-N
XLogP5.26
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 162773671) is 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is CCN(C)[C@@H]1CCN(c2nn(C3CCC(Oc4cccc(C(F)(F)F)c4F)CC3)c3cc(N)ncc23)C1.
What is the InChIKey of 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is HWXWFTHPBNQPBF-LXPRWKDFSA-N. The full InChI is InChI=1S/C26H32F4N6O/c1-3-34(2)17-11-12-35(15-17)25-19-14-32-23(31)13-21(19)36(33-25)16-7-9-18(10-8-16)37-22-6-4-5-20(24(22)27)26(28,29)30/h4-6,13-14,16-18H,3,7-12,15H2,1-2H3,(H2,31,32)/t16?,17-,18?/m1/s1.
What are the key properties of 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 520.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 162773671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).