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

C25H30F4N6O2 — CID 138715266

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(N1CC[C@H](OC)C1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H30F4N6O2/c1-3-30-21-12-20-18(13-32-21)23(34-11-9-17(14-34)36-2)33-35(20)15-4-6-16(7-5-15)37-24-22(26)19(8-10-31-24)25(27,28)29/h8,10,12-13,15-17H,3-7,9,11,14H2,1-2H3,(H,30,32)/t15?,16?,17-/m0/s1
InChIKeyXAXAFGSETUNHOK-JCYILVPMSA-N
MW522.55 g/mol
LogP5.20
Rot. Bonds7

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

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715266) has the molecular formula C25H30F4N6O2 and a molecular weight of 522.55 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715266
Molecular FormulaC25H30F4N6O2
Molecular Weight522.55 g/mol
Exact Mass522.24
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(N1CC[C@H](OC)C1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H30F4N6O2/c1-3-30-21-12-20-18(13-32-21)23(34-11-9-17(14-34)36-2)33-35(20)15-4-6-16(7-5-15)37-24-22(26)19(8-10-31-24)25(27,28)29/h8,10,12-13,15-17H,3-7,9,11,14H2,1-2H3,(H,30,32)/t15?,16?,17-/m0/s1
InChIKeyXAXAFGSETUNHOK-JCYILVPMSA-N
XLogP5.20
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.20
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-[(3S)-3-methoxypyrrolidin-1-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-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715266) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-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-[(3S)-3-methoxypyrrolidin-1-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-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(N1CC[C@H](OC)C1)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-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is XAXAFGSETUNHOK-JCYILVPMSA-N. The full InChI is InChI=1S/C25H30F4N6O2/c1-3-30-21-12-20-18(13-32-21)23(34-11-9-17(14-34)36-2)33-35(20)15-4-6-16(7-5-15)37-24-22(26)19(8-10-31-24)25(27,28)29/h8,10,12-13,15-17H,3-7,9,11,14H2,1-2H3,(H,30,32)/t15?,16?,17-/m0/s1.
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 522.55 g/mol, XLogP of 5.20, 7 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-[(3S)-3-methoxypyrrolidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).