1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

C25H22N4O2 — CID 170762149

IUPAC1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2cnccc2-c2[nH]c3cccnc3c2-c2ccccc2)C1
InChIInChI=1S/C25H22N4O2/c1-2-22(30)29-14-11-18(16-29)31-21-15-26-13-10-19(21)24-23(17-7-4-3-5-8-17)25-20(28-24)9-6-12-27-25/h2-10,12-13,15,18,28H,1,11,14,16H2/t18-/m1/s1
InChIKeyHYDSVRNVGOQCGM-GOSISDBHSA-N
MW410.48 g/mol
LogP4.46
Rot. Bonds5

About 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170762149) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170762149
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2cnccc2-c2[nH]c3cccnc3c2-c2ccccc2)C1
InChIInChI=1S/C25H22N4O2/c1-2-22(30)29-14-11-18(16-29)31-21-15-26-13-10-19(21)24-23(17-7-4-3-5-8-17)25-20(28-24)9-6-12-27-25/h2-10,12-13,15,18,28H,1,11,14,16H2/t18-/m1/s1
InChIKeyHYDSVRNVGOQCGM-GOSISDBHSA-N
XLogP4.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170762355
tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 175987201
4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)pyridin-3-ol
CID 170762429
tert-butyl (2S)-2-[[4-[3-(3-ethynylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 170762584
cyclopropyl-[3-[(2-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 118676010
2-(4-phenylphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)ethanone
CID 121157257
(3S)-N-pyridin-2-yl-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97084803
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 122421518
3-[(4-cyano-3-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
CID 139331666
2-pyridin-3-yl-1-[(3S)-3-quinolin-8-yloxypyrrolidin-1-yl]ethanone
CID 124760974

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 170762149) is 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Oc2cnccc2-c2[nH]c3cccnc3c2-c2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HYDSVRNVGOQCGM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-22(30)29-14-11-18(16-29)31-21-15-26-13-10-19(21)24-23(17-7-4-3-5-8-17)25-20(28-24)9-6-12-27-25/h2-10,12-13,15,18,28H,1,11,14,16H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 410.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170762149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).