6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide

C19H17BrN4O5S — CID 53486719

IUPAC6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide
SMILESN#Cc1cc(C(=O)NC(=O)N[C@H]2CC(O)[C@@H](CO)O2)cnc1Sc1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O5S/c20-12-1-3-13(4-2-12)30-18-10(7-21)5-11(8-22-18)17(27)24-19(28)23-16-6-14(26)15(9-25)29-16/h1-5,8,14-16,25-26H,6,9H2,(H2,23,24,27,28)/t14?,15-,16-/m1/s1
InChIKeyPWHPWZNIIFKBQQ-ANGDWKNPSA-N
MW493.34 g/mol
LogP1.77
Rot. Bonds5

About 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide

6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide (PubChem CID 53486719) has the molecular formula C19H17BrN4O5S and a molecular weight of 493.34 g/mol. Its IUPAC name is 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide
PubChem CID53486719
Molecular FormulaC19H17BrN4O5S
Molecular Weight493.34 g/mol
Exact Mass492.01
IUPAC Name6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide
SMILESN#Cc1cc(C(=O)NC(=O)N[C@H]2CC(O)[C@@H](CO)O2)cnc1Sc1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O5S/c20-12-1-3-13(4-2-12)30-18-10(7-21)5-11(8-22-18)17(27)24-19(28)23-16-6-14(26)15(9-25)29-16/h1-5,8,14-16,25-26H,6,9H2,(H2,23,24,27,28)/t14?,15-,16-/m1/s1
InChIKeyPWHPWZNIIFKBQQ-ANGDWKNPSA-N
XLogP1.77
TPSA144.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide (CID 53486719) is 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide is N#Cc1cc(C(=O)NC(=O)N[C@H]2CC(O)[C@@H](CO)O2)cnc1Sc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide?
The InChIKey is PWHPWZNIIFKBQQ-ANGDWKNPSA-N. The full InChI is InChI=1S/C19H17BrN4O5S/c20-12-1-3-13(4-2-12)30-18-10(7-21)5-11(8-22-18)17(27)24-19(28)23-16-6-14(26)15(9-25)29-16/h1-5,8,14-16,25-26H,6,9H2,(H2,23,24,27,28)/t14?,15-,16-/m1/s1.
What are the key properties of 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide?
6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide has a molecular weight of 493.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide is sourced from PubChem (CID 53486719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).