2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide

C27H29FN8O3 — CID 135347897

IUPAC2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccnc(OCCN4CCCC4)n3)ccc2F)n1
InChIInChI=1S/C27H29FN8O3/c1-18(2)36-17-30-34-25(36)22-6-5-7-23(31-22)32-26(37)20-16-19(8-9-21(20)28)39-24-10-11-29-27(33-24)38-15-14-35-12-3-4-13-35/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,31,32,37)
InChIKeyVUMAMUQCSLOFHL-UHFFFAOYSA-N
MW532.58 g/mol
LogP4.37
Rot. Bonds10

About 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide

2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide (PubChem CID 135347897) has the molecular formula C27H29FN8O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide
PubChem CID135347897
Molecular FormulaC27H29FN8O3
Molecular Weight532.58 g/mol
Exact Mass532.23
IUPAC Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccnc(OCCN4CCCC4)n3)ccc2F)n1
InChIInChI=1S/C27H29FN8O3/c1-18(2)36-17-30-34-25(36)22-6-5-7-23(31-22)32-26(37)20-16-19(8-9-21(20)28)39-24-10-11-29-27(33-24)38-15-14-35-12-3-4-13-35/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,31,32,37)
InChIKeyVUMAMUQCSLOFHL-UHFFFAOYSA-N
XLogP4.37
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide (CID 135347897) is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccnc(OCCN4CCCC4)n3)ccc2F)n1.
What is the InChIKey of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide?
The InChIKey is VUMAMUQCSLOFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O3/c1-18(2)36-17-30-34-25(36)22-6-5-7-23(31-22)32-26(37)20-16-19(8-9-21(20)28)39-24-10-11-29-27(33-24)38-15-14-35-12-3-4-13-35/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,31,32,37).
What are the key properties of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide?
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide has a molecular weight of 532.58 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 135347897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).