N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide

C23H20FN7O2 — CID 135347880

IUPACN-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccccn3)ccc2F)n1
InChIInChI=1S/C23H20FN7O2/c1-14(2)31-13-26-30-21(31)18-7-5-8-20(28-18)29-22(32)16-12-15(9-10-17(16)24)27-23(33)19-6-3-4-11-25-19/h3-14H,1-2H3,(H,27,33)(H,28,29,32)
InChIKeyYHOIEQNWTJUOPB-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.96
Rot. Bonds6

About N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide

N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 135347880) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide
PubChem CID135347880
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC NameN-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccccn3)ccc2F)n1
InChIInChI=1S/C23H20FN7O2/c1-14(2)31-13-26-30-21(31)18-7-5-8-20(28-18)29-22(32)16-12-15(9-10-17(16)24)27-23(33)19-6-3-4-11-25-19/h3-14H,1-2H3,(H,27,33)(H,28,29,32)
InChIKeyYHOIEQNWTJUOPB-UHFFFAOYSA-N
XLogP3.96
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide (CID 135347880) is N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccccn3)ccc2F)n1.
What is the InChIKey of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is YHOIEQNWTJUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-14(2)31-13-26-30-21(31)18-7-5-8-20(28-18)29-22(32)16-12-15(9-10-17(16)24)27-23(33)19-6-3-4-11-25-19/h3-14H,1-2H3,(H,27,33)(H,28,29,32).
What are the key properties of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 135347880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).