4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C21H19IN4O — CID 118060030

IUPAC4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)cn([C@H](c3ccccn3)C3CC3)c2c1
InChIInChI=1S/C21H19IN4O/c1-12-19(13(2)27-25-12)15-9-18-20(24-10-15)16(22)11-26(18)21(14-6-7-14)17-5-3-4-8-23-17/h3-5,8-11,14,21H,6-7H2,1-2H3/t21-/m0/s1
InChIKeyCQILWDUDVVZYBN-NRFANRHFSA-N
MW470.31 g/mol
LogP5.31
Rot. Bonds4

About 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118060030) has the molecular formula C21H19IN4O and a molecular weight of 470.31 g/mol. Its IUPAC name is 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118060030
Molecular FormulaC21H19IN4O
Molecular Weight470.31 g/mol
Exact Mass470.06
IUPAC Name4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)cn([C@H](c3ccccn3)C3CC3)c2c1
InChIInChI=1S/C21H19IN4O/c1-12-19(13(2)27-25-12)15-9-18-20(24-10-15)16(22)11-26(18)21(14-6-7-14)17-5-3-4-8-23-17/h3-5,8-11,14,21H,6-7H2,1-2H3/t21-/m0/s1
InChIKeyCQILWDUDVVZYBN-NRFANRHFSA-N
XLogP5.31
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118060030) is 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(I)cn([C@H](c3ccccn3)C3CC3)c2c1.
What is the InChIKey of 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is CQILWDUDVVZYBN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19IN4O/c1-12-19(13(2)27-25-12)15-9-18-20(24-10-15)16(22)11-26(18)21(14-6-7-14)17-5-3-4-8-23-17/h3-5,8-11,14,21H,6-7H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 470.31 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(S)-cyclopropyl(pyridin-2-yl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118060030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).