4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C34H33FN6O3 — CID 122191637

IUPAC4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(N(C)C)cc5)c4F)c23)CC1
InChIInChI=1S/C34H33FN6O3/c1-39(2)22-10-7-20(8-11-22)33(43)38-27-6-4-5-24(30(27)35)23-13-14-26(32(36)42)31-29(23)25-12-9-21(19-28(25)37-31)34(44)41-17-15-40(3)16-18-41/h4-14,19,37H,15-18H2,1-3H3,(H2,36,42)(H,38,43)
InChIKeyYPXWUKLQAUBCPF-UHFFFAOYSA-N
MW592.68 g/mol
LogP4.93
Rot. Bonds6

About 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 122191637) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID122191637
Molecular FormulaC34H33FN6O3
Molecular Weight592.68 g/mol
Exact Mass592.26
IUPAC Name4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(N(C)C)cc5)c4F)c23)CC1
InChIInChI=1S/C34H33FN6O3/c1-39(2)22-10-7-20(8-11-22)33(43)38-27-6-4-5-24(30(27)35)23-13-14-26(32(36)42)31-29(23)25-12-9-21(19-28(25)37-31)34(44)41-17-15-40(3)16-18-41/h4-14,19,37H,15-18H2,1-3H3,(H2,36,42)(H,38,43)
InChIKeyYPXWUKLQAUBCPF-UHFFFAOYSA-N
XLogP4.93
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 121293916
CID 121293916
CID 155400495
CID 155400495
CID 66834636
CID 66834636
CID 9916428
CID 9916428
CID 11744496
CID 11744496
CID 5327851
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CID 5329376
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CID 5329377

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 122191637) is 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-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(N(C)C)cc5)c4F)c23)CC1.
What is the InChIKey of 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
The InChIKey is YPXWUKLQAUBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c1-39(2)22-10-7-20(8-11-22)33(43)38-27-6-4-5-24(30(27)35)23-13-14-26(32(36)42)31-29(23)25-12-9-21(19-28(25)37-31)34(44)41-17-15-40(3)16-18-41/h4-14,19,37H,15-18H2,1-3H3,(H2,36,42)(H,38,43).
What are the key properties of 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?
4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 592.68 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(dimethylamino)benzoyl]amino]-2-fluorophenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 122191637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).