5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C29H29FN6O3 — CID 146411808

IUPAC5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(C2CC2NC(=O)c2ccc(F)cc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIInChI=1S/C29H29FN6O3/c1-16(2)36-15-31-35-27(36)23-6-5-7-26(32-23)34-29(38)22-13-20(17(3)12-25(22)39-4)21-14-24(21)33-28(37)18-8-10-19(30)11-9-18/h5-13,15-16,21,24H,14H2,1-4H3,(H,33,37)(H,32,34,38)
InChIKeyVKBUVOWJIFKWSW-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.92
Rot. Bonds8

About 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 146411808) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID146411808
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(C2CC2NC(=O)c2ccc(F)cc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIInChI=1S/C29H29FN6O3/c1-16(2)36-15-31-35-27(36)23-6-5-7-26(32-23)34-29(38)22-13-20(17(3)12-25(22)39-4)21-14-24(21)33-28(37)18-8-10-19(30)11-9-18/h5-13,15-16,21,24H,14H2,1-4H3,(H,33,37)(H,32,34,38)
InChIKeyVKBUVOWJIFKWSW-UHFFFAOYSA-N
XLogP4.92
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 146411808) is 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is COc1cc(C)c(C2CC2NC(=O)c2ccc(F)cc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.
What is the InChIKey of 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is VKBUVOWJIFKWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-16(2)36-15-31-35-27(36)23-6-5-7-26(32-23)34-29(38)22-13-20(17(3)12-25(22)39-4)21-14-24(21)33-28(37)18-8-10-19(30)11-9-18/h5-13,15-16,21,24H,14H2,1-4H3,(H,33,37)(H,32,34,38).
What are the key properties of 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 528.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorobenzoyl)amino]cyclopropyl]-2-methoxy-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146411808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).