N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide

C16H21N5O2 — CID 122590606

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide
SMILESCC(C)C(=O)N(C)c1ccnc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIInChI=1S/C16H21N5O2/c1-11(2)16(23)20(3)13-4-6-18-14(8-13)15(22)19-12-5-7-21(9-12)10-17/h4,6,8,11-12H,5,7,9H2,1-3H3,(H,19,22)/t12-/m1/s1
InChIKeyVRHSERRLMSCTNY-GFCCVEGCSA-N
MW315.38 g/mol
LogP0.99
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide (PubChem CID 122590606) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide
PubChem CID122590606
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide
SMILESCC(C)C(=O)N(C)c1ccnc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIInChI=1S/C16H21N5O2/c1-11(2)16(23)20(3)13-4-6-18-14(8-13)15(22)19-12-5-7-21(9-12)10-17/h4,6,8,11-12H,5,7,9H2,1-3H3,(H,19,22)/t12-/m1/s1
InChIKeyVRHSERRLMSCTNY-GFCCVEGCSA-N
XLogP0.99
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide (CID 122590606) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide is CC(C)C(=O)N(C)c1ccnc(C(=O)N[C@@H]2CCN(C#N)C2)c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide?
The InChIKey is VRHSERRLMSCTNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11(2)16(23)20(3)13-4-6-18-14(8-13)15(22)19-12-5-7-21(9-12)10-17/h4,6,8,11-12H,5,7,9H2,1-3H3,(H,19,22)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[methyl(2-methylpropanoyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 122590606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).