N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide

C23H24FN7O4 — CID 118451525

IUPACN-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCc1c([C@@H](O)CN2CC[C@@H](NC(=O)c3cncc(-n4cnnn4)c3)[C@@H](F)C2)ccc2c1COC2=O
InChIInChI=1S/C23H24FN7O4/c1-13-16(2-3-17-18(13)11-35-23(17)34)21(32)10-30-5-4-20(19(24)9-30)27-22(33)14-6-15(8-25-7-14)31-12-26-28-29-31/h2-3,6-8,12,19-21,32H,4-5,9-11H2,1H3,(H,27,33)/t19-,20+,21-/m0/s1
InChIKeyCWAKXTPOENUBMA-HBMCJLEFSA-N
MW481.49 g/mol
LogP0.91
Rot. Bonds6

About N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide

N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide (PubChem CID 118451525) has the molecular formula C23H24FN7O4 and a molecular weight of 481.49 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide
PubChem CID118451525
Molecular FormulaC23H24FN7O4
Molecular Weight481.49 g/mol
Exact Mass481.19
IUPAC NameN-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide
SMILESCc1c([C@@H](O)CN2CC[C@@H](NC(=O)c3cncc(-n4cnnn4)c3)[C@@H](F)C2)ccc2c1COC2=O
InChIInChI=1S/C23H24FN7O4/c1-13-16(2-3-17-18(13)11-35-23(17)34)21(32)10-30-5-4-20(19(24)9-30)27-22(33)14-6-15(8-25-7-14)31-12-26-28-29-31/h2-3,6-8,12,19-21,32H,4-5,9-11H2,1H3,(H,27,33)/t19-,20+,21-/m0/s1
InChIKeyCWAKXTPOENUBMA-HBMCJLEFSA-N
XLogP0.91
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide (CID 118451525) is N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide is Cc1c([C@@H](O)CN2CC[C@@H](NC(=O)c3cncc(-n4cnnn4)c3)[C@@H](F)C2)ccc2c1COC2=O.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is CWAKXTPOENUBMA-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H24FN7O4/c1-13-16(2-3-17-18(13)11-35-23(17)34)21(32)10-30-5-4-20(19(24)9-30)27-22(33)14-6-15(8-25-7-14)31-12-26-28-29-31/h2-3,6-8,12,19-21,32H,4-5,9-11H2,1H3,(H,27,33)/t19-,20+,21-/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide?
N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 481.49 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-5-(tetrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118451525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).