N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide

C17H25N3O4 — CID 75536847

IUPACN-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide
SMILESCC(C)(C)CC(=O)N[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O
InChIInChI=1S/C17H25N3O4/c1-17(2,3)8-14(21)20-12-10-24-13(15(12)22)9-19-16(23)11-4-6-18-7-5-11/h4-7,12-13,15,22H,8-10H2,1-3H3,(H,19,23)(H,20,21)/t12-,13-,15+/m1/s1
InChIKeyKSHCOMFWXOKGAV-NFAWXSAZSA-N
MW335.40 g/mol
LogP0.49
Rot. Bonds5

About N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide

N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 75536847) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide
PubChem CID75536847
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide
SMILESCC(C)(C)CC(=O)N[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O
InChIInChI=1S/C17H25N3O4/c1-17(2,3)8-14(21)20-12-10-24-13(15(12)22)9-19-16(23)11-4-6-18-7-5-11/h4-7,12-13,15,22H,8-10H2,1-3H3,(H,19,23)(H,20,21)/t12-,13-,15+/m1/s1
InChIKeyKSHCOMFWXOKGAV-NFAWXSAZSA-N
XLogP0.49
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide (CID 75536847) is N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide is CC(C)(C)CC(=O)N[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is KSHCOMFWXOKGAV-NFAWXSAZSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)8-14(21)20-12-10-24-13(15(12)22)9-19-16(23)11-4-6-18-7-5-11/h4-7,12-13,15,22H,8-10H2,1-3H3,(H,19,23)(H,20,21)/t12-,13-,15+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-(3,3-dimethylbutanoylamino)-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 75536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).