N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine

C26H27F3N8O2 — CID 164558866

IUPACN-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine
SMILESCn1c(Nc2cc(C(C)(C)C)n([C@@H]3CCOC3)n2)nc2ncc(Oc3cnc4[nH]cc(C(F)(F)F)c4c3)cc21
InChIInChI=1S/C26H27F3N8O2/c1-25(2,3)20-9-21(35-37(20)14-5-6-38-13-14)33-24-34-23-19(36(24)4)8-16(11-31-23)39-15-7-17-18(26(27,28)29)12-32-22(17)30-10-15/h7-12,14H,5-6,13H2,1-4H3,(H,30,32)(H,31,33,34,35)/t14-/m1/s1
InChIKeyLPETZWLSGWBUOP-CQSZACIVSA-N
MW540.55 g/mol
LogP5.85
Rot. Bonds5

About N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine

N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine (PubChem CID 164558866) has the molecular formula C26H27F3N8O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound NameN-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine
PubChem CID164558866
Molecular FormulaC26H27F3N8O2
Molecular Weight540.55 g/mol
Exact Mass540.22
IUPAC NameN-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine
SMILESCn1c(Nc2cc(C(C)(C)C)n([C@@H]3CCOC3)n2)nc2ncc(Oc3cnc4[nH]cc(C(F)(F)F)c4c3)cc21
InChIInChI=1S/C26H27F3N8O2/c1-25(2,3)20-9-21(35-37(20)14-5-6-38-13-14)33-24-34-23-19(36(24)4)8-16(11-31-23)39-15-7-17-18(26(27,28)29)12-32-22(17)30-10-15/h7-12,14H,5-6,13H2,1-4H3,(H,30,32)(H,31,33,34,35)/t14-/m1/s1
InChIKeyLPETZWLSGWBUOP-CQSZACIVSA-N
XLogP5.85
TPSA107.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine (CID 164558866) is N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine is Cn1c(Nc2cc(C(C)(C)C)n([C@@H]3CCOC3)n2)nc2ncc(Oc3cnc4[nH]cc(C(F)(F)F)c4c3)cc21.
What is the InChIKey of N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine?
The InChIKey is LPETZWLSGWBUOP-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27F3N8O2/c1-25(2,3)20-9-21(35-37(20)14-5-6-38-13-14)33-24-34-23-19(36(24)4)8-16(11-31-23)39-15-7-17-18(26(27,28)29)12-32-22(17)30-10-15/h7-12,14H,5-6,13H2,1-4H3,(H,30,32)(H,31,33,34,35)/t14-/m1/s1.
What are the key properties of N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine?
N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine has a molecular weight of 540.55 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-1-methyl-6-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164558866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).