4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C32H27F2N5O3 — CID 122191636

IUPAC4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4F)c23)CC1
InChIInChI=1S/C32H27F2N5O3/c1-38-13-15-39(16-14-38)32(42)19-7-10-23-26(17-19)36-29-24(30(35)40)12-11-21(27(23)29)22-3-2-4-25(28(22)34)37-31(41)18-5-8-20(33)9-6-18/h2-12,17,36H,13-16H2,1H3,(H2,35,40)(H,37,41)
InChIKeySJDDMXNTQNKVCV-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.01
Rot. Bonds5

About 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 122191636) has the molecular formula C32H27F2N5O3 and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID122191636
Molecular FormulaC32H27F2N5O3
Molecular Weight567.60 g/mol
Exact Mass567.21
IUPAC Name4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4F)c23)CC1
InChIInChI=1S/C32H27F2N5O3/c1-38-13-15-39(16-14-38)32(42)19-7-10-23-26(17-19)36-29-24(30(35)40)12-11-21(27(23)29)22-3-2-4-25(28(22)34)37-31(41)18-5-8-20(33)9-6-18/h2-12,17,36H,13-16H2,1H3,(H2,35,40)(H,37,41)
InChIKeySJDDMXNTQNKVCV-UHFFFAOYSA-N
XLogP5.01
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 122191636) is 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(F)cc5)c4F)c23)CC1.
What is the InChIKey of 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is SJDDMXNTQNKVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O3/c1-38-13-15-39(16-14-38)32(42)19-7-10-23-26(17-19)36-29-24(30(35)40)12-11-21(27(23)29)22-3-2-4-25(28(22)34)37-31(41)18-5-8-20(33)9-6-18/h2-12,17,36H,13-16H2,1H3,(H2,35,40)(H,37,41).
What are the key properties of 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 567.60 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-[(4-fluorobenzoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 122191636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).