4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide

C21H23F2N5O3 — CID 134212516

IUPAC4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCC(F)(c4ncc([C@@H](O)CO)cc4F)CC3)[nH]c2c1
InChIInChI=1S/C21H23F2N5O3/c1-12-2-3-15-16(8-12)26-19(25-15)27-20(31)28-6-4-21(23,5-7-28)18-14(22)9-13(10-24-18)17(30)11-29/h2-3,8-10,17,29-30H,4-7,11H2,1H3,(H2,25,26,27,31)/t17-/m0/s1
InChIKeyLZWBEWJOOICNRI-KRWDZBQOSA-N
MW431.44 g/mol
LogP2.92
Rot. Bonds4

About 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide

4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide (PubChem CID 134212516) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
PubChem CID134212516
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCC(F)(c4ncc([C@@H](O)CO)cc4F)CC3)[nH]c2c1
InChIInChI=1S/C21H23F2N5O3/c1-12-2-3-15-16(8-12)26-19(25-15)27-20(31)28-6-4-21(23,5-7-28)18-14(22)9-13(10-24-18)17(30)11-29/h2-3,8-10,17,29-30H,4-7,11H2,1H3,(H2,25,26,27,31)/t17-/m0/s1
InChIKeyLZWBEWJOOICNRI-KRWDZBQOSA-N
XLogP2.92
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide (CID 134212516) is 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide is Cc1ccc2nc(NC(=O)N3CCC(F)(c4ncc([C@@H](O)CO)cc4F)CC3)[nH]c2c1.
What is the InChIKey of 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
The InChIKey is LZWBEWJOOICNRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-12-2-3-15-16(8-12)26-19(25-15)27-20(31)28-6-4-21(23,5-7-28)18-14(22)9-13(10-24-18)17(30)11-29/h2-3,8-10,17,29-30H,4-7,11H2,1H3,(H2,25,26,27,31)/t17-/m0/s1.
What are the key properties of 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide?
4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-4-fluoro-N-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 134212516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).