2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide

C29H26FN5O3 — CID 78426963

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide
SMILESCNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(C(=O)N3CC(F)C3)ccc1n2Cc1ccccn1
InChIInChI=1S/C29H26FN5O3/c1-16-26(17(2)38-33-16)19-11-23(28(36)31-3)27-22-10-18(29(37)34-13-20(30)14-34)7-8-24(22)35(25(27)12-19)15-21-6-4-5-9-32-21/h4-12,20H,13-15H2,1-3H3,(H,31,36)
InChIKeyGAOIZHBGRROOLK-UHFFFAOYSA-N
MW511.56 g/mol
LogP4.66
Rot. Bonds5

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide (PubChem CID 78426963) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide
PubChem CID78426963
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide
SMILESCNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(C(=O)N3CC(F)C3)ccc1n2Cc1ccccn1
InChIInChI=1S/C29H26FN5O3/c1-16-26(17(2)38-33-16)19-11-23(28(36)31-3)27-22-10-18(29(37)34-13-20(30)14-34)7-8-24(22)35(25(27)12-19)15-21-6-4-5-9-32-21/h4-12,20H,13-15H2,1-3H3,(H,31,36)
InChIKeyGAOIZHBGRROOLK-UHFFFAOYSA-N
XLogP4.66
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
CID 77461280
1-[[3-[3-Pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171369
5,7-Bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
CID 137319657
US10053454, Example 4
CID 78426585
6-(3,5-dimethylisoxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 86296389
2-(3,5-dimethyl-4-isoxazolyl)-7-(1-hydroxy-1-methylethyl)-9-(tetrahydro-2H-pyran-4-ylmethyl)-9H-carbazole-4-carboxamide
CID 90375863
9-benzyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90375956
US10053454, Example 57
CID 90383666
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)indol-1-yl]-N-hydroxyhexanamide
CID 141736086
6-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indol-1-yl]-N-hydroxyhexanamide
CID 141736087
7-[3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)indol-1-yl]-N-hydroxyheptanamide
CID 141736089
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736090

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide (CID 78426963) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide is CNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(C(=O)N3CC(F)C3)ccc1n2Cc1ccccn1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide?
The InChIKey is GAOIZHBGRROOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-16-26(17(2)38-33-16)19-11-23(28(36)31-3)27-22-10-18(29(37)34-13-20(30)14-34)7-8-24(22)35(25(27)12-19)15-21-6-4-5-9-32-21/h4-12,20H,13-15H2,1-3H3,(H,31,36).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(3-fluoroazetidine-1-carbonyl)-N-methyl-9-(pyridin-2-ylmethyl)carbazole-4-carboxamide is sourced from PubChem (CID 78426963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).