N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide

C25H19F6N5O3 — CID 87199141

IUPACN-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2nc(C(F)(F)F)ccc2n1C(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H19F6N5O3/c26-24(27,28)20-8-7-18-17(34-20)10-19(36(18)23(39-25(29,30)31)14-4-2-1-3-5-14)22(38)33-15-6-9-21(32-11-15)35-12-16(37)13-35/h1-11,16,23,37H,12-13H2,(H,33,38)
InChIKeyRBIUEITVUMYQMA-UHFFFAOYSA-N
MW551.45 g/mol
LogP4.97
Rot. Bonds6

About N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide

N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 87199141) has the molecular formula C25H19F6N5O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID87199141
Molecular FormulaC25H19F6N5O3
Molecular Weight551.45 g/mol
Exact Mass551.14
IUPAC NameN-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2nc(C(F)(F)F)ccc2n1C(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H19F6N5O3/c26-24(27,28)20-8-7-18-17(34-20)10-19(36(18)23(39-25(29,30)31)14-4-2-1-3-5-14)22(38)33-15-6-9-21(32-11-15)35-12-16(37)13-35/h1-11,16,23,37H,12-13H2,(H,33,38)
InChIKeyRBIUEITVUMYQMA-UHFFFAOYSA-N
XLogP4.97
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 87199079
N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 87199156
N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridine-2-carboxamide
CID 87199103
N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide
CID 66908002
N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87199145
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431524
1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide
CID 57431501
5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66907728
5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87199120
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431515
5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66907823
N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66907302

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide (CID 87199141) is N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide is O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2nc(C(F)(F)F)ccc2n1C(OC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is RBIUEITVUMYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O3/c26-24(27,28)20-8-7-18-17(34-20)10-19(36(18)23(39-25(29,30)31)14-4-2-1-3-5-14)22(38)33-15-6-9-21(32-11-15)35-12-16(37)13-35/h1-11,16,23,37H,12-13H2,(H,33,38).
What are the key properties of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide?
N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 551.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[phenyl(trifluoromethoxy)methyl]-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 87199141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).