2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol

C20H16F5N5O3 — CID 137119279

IUPAC2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol
SMILESCc1cc(-c2cncc(OCC(F)F)c2)nc2c(O)n(-c3cnn(CC(F)(F)F)c3)c(O)c12
InChIInChI=1S/C20H16F5N5O3/c1-10-2-14(11-3-13(6-26-4-11)33-8-15(21)22)28-17-16(10)18(31)30(19(17)32)12-5-27-29(7-12)9-20(23,24)25/h2-7,15,31-32H,8-9H2,1H3
InChIKeyRPCZAJIDPXMPQG-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.21
Rot. Bonds6

About 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol

2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol (PubChem CID 137119279) has the molecular formula C20H16F5N5O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol.

Molecular Properties

Compound Name2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol
PubChem CID137119279
Molecular FormulaC20H16F5N5O3
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol
SMILESCc1cc(-c2cncc(OCC(F)F)c2)nc2c(O)n(-c3cnn(CC(F)(F)F)c3)c(O)c12
InChIInChI=1S/C20H16F5N5O3/c1-10-2-14(11-3-13(6-26-4-11)33-8-15(21)22)28-17-16(10)18(31)30(19(17)32)12-5-27-29(7-12)9-20(23,24)25/h2-7,15,31-32H,8-9H2,1H3
InChIKeyRPCZAJIDPXMPQG-UHFFFAOYSA-N
XLogP4.21
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88570873
2-(4-chloro-3-methoxyphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137169657
(3S,4R)-3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 134423807
3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 123718641
2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol
CID 162618171
2-(5,6-dimethoxy-3-pyridinyl)-7-ethoxy-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137117667
2-[5-methoxy-6-(2-propoxyethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137028967
7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
CID 88573839
(7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129212923
6-[2-(2,2-difluoroethoxy)-4-pyridinyl]-2-[5-(difluoromethoxy)-3-pyridinyl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88570861
N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide
CID 158464866
2-[5-(difluoromethoxy)-3-pyridinyl]-6-(1-ethylpyrazol-3-yl)-4-methylpyrrolo[3,4-b]pyridin-5-ol
CID 137094464

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol?
The IUPAC name of 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol (CID 137119279) is 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol.
What is the SMILES notation for 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol?
The canonical SMILES for 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol is Cc1cc(-c2cncc(OCC(F)F)c2)nc2c(O)n(-c3cnn(CC(F)(F)F)c3)c(O)c12.
What is the InChIKey of 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol?
The InChIKey is RPCZAJIDPXMPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O3/c1-10-2-14(11-3-13(6-26-4-11)33-8-15(21)22)28-17-16(10)18(31)30(19(17)32)12-5-27-29(7-12)9-20(23,24)25/h2-7,15,31-32H,8-9H2,1H3.
What are the key properties of 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol?
2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol has a molecular weight of 469.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol is sourced from PubChem (CID 137119279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).