N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C26H19FN6O3S — CID 123529260

IUPACN-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc2c(C(N)=O)c(NC(=O)c3csc(-c4ccncc4)n3)[nH]c2c1
InChIInChI=1S/C26H19FN6O3S/c1-33(26(36)15-2-4-16(27)5-3-15)17-6-7-18-19(12-17)30-23(21(18)22(28)34)32-24(35)20-13-37-25(31-20)14-8-10-29-11-9-14/h2-13,30H,1H3,(H2,28,34)(H,32,35)
InChIKeyBSUCAZWQJXMIHW-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.45
Rot. Bonds6

About N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 123529260) has the molecular formula C26H19FN6O3S and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID123529260
Molecular FormulaC26H19FN6O3S
Molecular Weight514.54 g/mol
Exact Mass514.12
IUPAC NameN-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc2c(C(N)=O)c(NC(=O)c3csc(-c4ccncc4)n3)[nH]c2c1
InChIInChI=1S/C26H19FN6O3S/c1-33(26(36)15-2-4-16(27)5-3-15)17-6-7-18-19(12-17)30-23(21(18)22(28)34)32-24(35)20-13-37-25(31-20)14-8-10-29-11-9-14/h2-13,30H,1H3,(H2,28,34)(H,32,35)
InChIKeyBSUCAZWQJXMIHW-UHFFFAOYSA-N
XLogP4.45
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 123529260) is N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is CN(C(=O)c1ccc(F)cc1)c1ccc2c(C(N)=O)c(NC(=O)c3csc(-c4ccncc4)n3)[nH]c2c1.
What is the InChIKey of N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BSUCAZWQJXMIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O3S/c1-33(26(36)15-2-4-16(27)5-3-15)17-6-7-18-19(12-17)30-23(21(18)22(28)34)32-24(35)20-13-37-25(31-20)14-8-10-29-11-9-14/h2-13,30H,1H3,(H2,28,34)(H,32,35).
What are the key properties of N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-6-[(4-fluorobenzoyl)-methylamino]-1H-indol-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123529260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).