3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

C24H20ClN3O2 — CID 163409962

IUPAC3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1
InChIKeyGICBMJSVILMECB-FCHUYYIVSA-N
MW417.90 g/mol
LogP5.08
Rot. Bonds6

About 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide (PubChem CID 163409962) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide
PubChem CID163409962
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1
InChIKeyGICBMJSVILMECB-FCHUYYIVSA-N
XLogP5.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
The IUPAC name of 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide (CID 163409962) is 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide is O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1.
What is the InChIKey of 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
The InChIKey is GICBMJSVILMECB-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1.
What are the key properties of 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide?
3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide has a molecular weight of 417.90 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide is sourced from PubChem (CID 163409962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).