4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C33H30FN5O3 — CID 141366324

IUPAC4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C33H30FN5O3/c1-19-3-9-23(36-32(41)20-4-7-22(34)8-5-20)18-27(19)24-11-12-26(31(35)40)30-29(24)25-10-6-21(17-28(25)37-30)33(42)39-15-13-38(2)14-16-39/h3-12,17-18,37H,13-16H2,1-2H3,(H2,35,40)(H,36,41)
InChIKeyCNMVNLOGWHVCEF-UHFFFAOYSA-N
MW563.63 g/mol
LogP5.17
Rot. Bonds5

About 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 141366324) has the molecular formula C33H30FN5O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID141366324
Molecular FormulaC33H30FN5O3
Molecular Weight563.63 g/mol
Exact Mass563.23
IUPAC Name4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=1S/C33H30FN5O3/c1-19-3-9-23(36-32(41)20-4-7-22(34)8-5-20)18-27(19)24-11-12-26(31(35)40)30-29(24)25-10-6-21(17-28(25)37-30)33(42)39-15-13-38(2)14-16-39/h3-12,17-18,37H,13-16H2,1-2H3,(H2,35,40)(H,36,41)
InChIKeyCNMVNLOGWHVCEF-UHFFFAOYSA-N
XLogP5.17
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-fluoro-5-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366182
4-[2-fluoro-5-[[(4-fluorobenzoyl)amino]methyl]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366346
4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-9H-carbazole-1-carboxamide
CID 141366033
4-[2-(aminomethyl)-3-(pyridine-4-carbonylamino)phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 174734487
4-(2-fluoro-6-methoxyphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 174635626
4-(4-tert-butylphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191233
4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366129
4-amino-3-fluoro-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 145069415
4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366138
4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366107
7-(4-methylpiperazine-1-carbonyl)-4-[2-methyl-3-[[2-(2H-tetrazol-5-yl)acetyl]amino]phenyl]-9H-carbazole-1-carboxamide
CID 141366116
4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-N-(3-methoxyphenyl)-9H-carbazole-1,7-dicarboxamide
CID 141366023

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 141366324) is 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is Cc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12.
What is the InChIKey of 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is CNMVNLOGWHVCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O3/c1-19-3-9-23(36-32(41)20-4-7-22(34)8-5-20)18-27(19)24-11-12-26(31(35)40)30-29(24)25-10-6-21(17-28(25)37-30)33(42)39-15-13-38(2)14-16-39/h3-12,17-18,37H,13-16H2,1-2H3,(H2,35,40)(H,36,41).
What are the key properties of 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 141366324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).