N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide

C21H22FN3O3 — CID 51502985

IUPACN-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide
SMILESO=C(CCn1c(-c2ccc(F)cc2)cc2cccnc21)NC[C@@H]1COCCO1
InChIInChI=1S/C21H22FN3O3/c22-17-5-3-15(4-6-17)19-12-16-2-1-8-23-21(16)25(19)9-7-20(26)24-13-18-14-27-10-11-28-18/h1-6,8,12,18H,7,9-11,13-14H2,(H,24,26)/t18-/m1/s1
InChIKeyAZJIKCHENSCZAE-GOSISDBHSA-N
MW383.42 g/mol
LogP2.76
Rot. Bonds6

About N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide

N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide (PubChem CID 51502985) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide.

Molecular Properties

Compound NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide
PubChem CID51502985
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide
SMILESO=C(CCn1c(-c2ccc(F)cc2)cc2cccnc21)NC[C@@H]1COCCO1
InChIInChI=1S/C21H22FN3O3/c22-17-5-3-15(4-6-17)19-12-16-2-1-8-23-21(16)25(19)9-7-20(26)24-13-18-14-27-10-11-28-18/h1-6,8,12,18H,7,9-11,13-14H2,(H,24,26)/t18-/m1/s1
InChIKeyAZJIKCHENSCZAE-GOSISDBHSA-N
XLogP2.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide?
The IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide (CID 51502985) is N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide.
What is the SMILES notation for N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide?
The canonical SMILES for N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide is O=C(CCn1c(-c2ccc(F)cc2)cc2cccnc21)NC[C@@H]1COCCO1.
What is the InChIKey of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide?
The InChIKey is AZJIKCHENSCZAE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-17-5-3-15(4-6-17)19-12-16-2-1-8-23-21(16)25(19)9-7-20(26)24-13-18-14-27-10-11-28-18/h1-6,8,12,18H,7,9-11,13-14H2,(H,24,26)/t18-/m1/s1.
What are the key properties of N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide?
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide has a molecular weight of 383.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide is sourced from PubChem (CID 51502985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).