N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine

C27H30F4N8O2 — CID 138715211

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(NCCOC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C27H30F4N8O2/c1-3-32-22-12-21-19(15-35-22)24(16-13-36-26(37-14-16)34-10-11-40-2)38-39(21)17-4-6-18(7-5-17)41-25-23(28)20(8-9-33-25)27(29,30)31/h8-9,12-15,17-18H,3-7,10-11H2,1-2H3,(H,32,35)(H,34,36,37)
InChIKeySDVPFBNIPJXMAA-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.49
Rot. Bonds10

About N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715211) has the molecular formula C27H30F4N8O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715211
Molecular FormulaC27H30F4N8O2
Molecular Weight574.58 g/mol
Exact Mass574.24
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(NCCOC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C27H30F4N8O2/c1-3-32-22-12-21-19(15-35-22)24(16-13-36-26(37-14-16)34-10-11-40-2)38-39(21)17-4-6-18(7-5-17)41-25-23(28)20(8-9-33-25)27(29,30)31/h8-9,12-15,17-18H,3-7,10-11H2,1-2H3,(H,32,35)(H,34,36,37)
InChIKeySDVPFBNIPJXMAA-UHFFFAOYSA-N
XLogP5.49
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-[2-(2-methoxyethylamino)pyrimidin-5-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-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715211) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-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-[2-(2-methoxyethylamino)pyrimidin-5-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-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1cnc(NCCOC)nc1)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-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is SDVPFBNIPJXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N8O2/c1-3-32-22-12-21-19(15-35-22)24(16-13-36-26(37-14-16)34-10-11-40-2)38-39(21)17-4-6-18(7-5-17)41-25-23(28)20(8-9-33-25)27(29,30)31/h8-9,12-15,17-18H,3-7,10-11H2,1-2H3,(H,32,35)(H,34,36,37).
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 574.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-[2-(2-methoxyethylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).