N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine

C28H36F4N6O — CID 138715176

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(C1CCN(C(C)C)CC1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H36F4N6O/c1-4-33-24-15-23-21(16-35-24)26(18-10-13-37(14-11-18)17(2)3)36-38(23)19-5-7-20(8-6-19)39-27-25(29)22(9-12-34-27)28(30,31)32/h9,12,15-20H,4-8,10-11,13-14H2,1-3H3,(H,33,35)
InChIKeyCHTCBDRRKBBUGB-UHFFFAOYSA-N
MW548.63 g/mol
LogP6.57
Rot. Bonds7

About N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715176) has the molecular formula C28H36F4N6O and a molecular weight of 548.63 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715176
Molecular FormulaC28H36F4N6O
Molecular Weight548.63 g/mol
Exact Mass548.29
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(C1CCN(C(C)C)CC1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H36F4N6O/c1-4-33-24-15-23-21(16-35-24)26(18-10-13-37(14-11-18)17(2)3)36-38(23)19-5-7-20(8-6-19)39-27-25(29)22(9-12-34-27)28(30,31)32/h9,12,15-20H,4-8,10-11,13-14H2,1-3H3,(H,33,35)
InChIKeyCHTCBDRRKBBUGB-UHFFFAOYSA-N
XLogP6.57
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine (CID 138715176) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(C1CCN(C(C)C)CC1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is CHTCBDRRKBBUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N6O/c1-4-33-24-15-23-21(16-35-24)26(18-10-13-37(14-11-18)17(2)3)36-38(23)19-5-7-20(8-6-19)39-27-25(29)22(9-12-34-27)28(30,31)32/h9,12,15-20H,4-8,10-11,13-14H2,1-3H3,(H,33,35).
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 548.63 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-propan-2-ylpiperidin-4-yl)pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).