2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid

C22H22FN5O3 — CID 146402865

IUPAC2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)O
InChIInChI=1S/C22H22FN5O3/c1-11(2)28-10-24-27-20(28)18-5-4-6-19(25-18)26-21(29)16-8-13(12(3)7-17(16)23)14-9-15(14)22(30)31/h4-8,10-11,14-15H,9H2,1-3H3,(H,30,31)(H,25,26,29)
InChIKeyBXWPVWSJMKBCQD-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid

2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 146402865) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID146402865
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)O
InChIInChI=1S/C22H22FN5O3/c1-11(2)28-10-24-27-20(28)18-5-4-6-19(25-18)26-21(29)16-8-13(12(3)7-17(16)23)14-9-15(14)22(30)31/h4-8,10-11,14-15H,9H2,1-3H3,(H,30,31)(H,25,26,29)
InChIKeyBXWPVWSJMKBCQD-UHFFFAOYSA-N
XLogP3.81
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid (CID 146402865) is 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1C(=O)O.
What is the InChIKey of 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BXWPVWSJMKBCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-11(2)28-10-24-27-20(28)18-5-4-6-19(25-18)26-21(29)16-8-13(12(3)7-17(16)23)14-9-15(14)22(30)31/h4-8,10-11,14-15H,9H2,1-3H3,(H,30,31)(H,25,26,29).
What are the key properties of 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-methyl-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146402865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).