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

C25H25F4N7O — CID 138715474

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(2-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H25F4N7O/c1-3-30-21-10-20-18(13-34-21)23(15-11-32-14(2)33-12-15)35-36(20)16-4-6-17(7-5-16)37-24-22(26)19(8-9-31-24)25(27,28)29/h8-13,16-17H,3-7H2,1-2H3,(H,30,34)
InChIKeyKVQWIKMHQTWKMP-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.74
Rot. Bonds6

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

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(2-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715474) has the molecular formula C25H25F4N7O and a molecular weight of 515.52 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(2-methylpyrimidin-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-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715474
Molecular FormulaC25H25F4N7O
Molecular Weight515.52 g/mol
Exact Mass515.21
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(2-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H25F4N7O/c1-3-30-21-10-20-18(13-34-21)23(15-11-32-14(2)33-12-15)35-36(20)16-4-6-17(7-5-16)37-24-22(26)19(8-9-31-24)25(27,28)29/h8-13,16-17H,3-7H2,1-2H3,(H,30,34)
InChIKeyKVQWIKMHQTWKMP-UHFFFAOYSA-N
XLogP5.74
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methylpyrimidin-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-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine (CID 138715474) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1cnc(C)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-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is KVQWIKMHQTWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O/c1-3-30-21-10-20-18(13-34-21)23(15-11-32-14(2)33-12-15)35-36(20)16-4-6-17(7-5-16)37-24-22(26)19(8-9-31-24)25(27,28)29/h8-13,16-17H,3-7H2,1-2H3,(H,30,34).
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(2-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(2-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 515.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylpyrimidin-5-yl)pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).