3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide

C13H18BrN3O2 — CID 138018527

IUPAC3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(NC[C@H]2CCCC[C@@H]2O)c1Br
InChIInChI=1S/C13H18BrN3O2/c14-11-9(12(15)19)5-6-16-13(11)17-7-8-3-1-2-4-10(8)18/h5-6,8,10,18H,1-4,7H2,(H2,15,19)(H,16,17)/t8-,10+/m1/s1
InChIKeyJSKSDGZZOSPALV-SCZZXKLOSA-N
MW328.21 g/mol
LogP1.91
Rot. Bonds4

About 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide

3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide (PubChem CID 138018527) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide
PubChem CID138018527
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(NC[C@H]2CCCC[C@@H]2O)c1Br
InChIInChI=1S/C13H18BrN3O2/c14-11-9(12(15)19)5-6-16-13(11)17-7-8-3-1-2-4-10(8)18/h5-6,8,10,18H,1-4,7H2,(H2,15,19)(H,16,17)/t8-,10+/m1/s1
InChIKeyJSKSDGZZOSPALV-SCZZXKLOSA-N
XLogP1.91
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide?
The IUPAC name of 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide (CID 138018527) is 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide.
What is the SMILES notation for 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide?
The canonical SMILES for 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide is NC(=O)c1ccnc(NC[C@H]2CCCC[C@@H]2O)c1Br.
What is the InChIKey of 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide?
The InChIKey is JSKSDGZZOSPALV-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-11-9(12(15)19)5-6-16-13(11)17-7-8-3-1-2-4-10(8)18/h5-6,8,10,18H,1-4,7H2,(H2,15,19)(H,16,17)/t8-,10+/m1/s1.
What are the key properties of 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide?
3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyridine-4-carboxamide is sourced from PubChem (CID 138018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).