N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide

C16H19F2N5O2 — CID 135130256

IUPACN-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide
SMILESCNCc1cc(C(=O)N[C@H](C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1
InChIInChI=1S/C16H19F2N5O2/c1-10(15(25)23-9-16(17,18)6-13(23)7-19)22-14(24)11-3-4-21-12(5-11)8-20-2/h3-5,10,13,20H,6,8-9H2,1-2H3,(H,22,24)/t10-,13+/m1/s1
InChIKeyZRNZPXHGKURODM-MFKMUULPSA-N
MW351.36 g/mol
LogP0.68
Rot. Bonds5

About N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide

N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide (PubChem CID 135130256) has the molecular formula C16H19F2N5O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide
PubChem CID135130256
Molecular FormulaC16H19F2N5O2
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC NameN-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide
SMILESCNCc1cc(C(=O)N[C@H](C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1
InChIInChI=1S/C16H19F2N5O2/c1-10(15(25)23-9-16(17,18)6-13(23)7-19)22-14(24)11-3-4-21-12(5-11)8-20-2/h3-5,10,13,20H,6,8-9H2,1-2H3,(H,22,24)/t10-,13+/m1/s1
InChIKeyZRNZPXHGKURODM-MFKMUULPSA-N
XLogP0.68
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide (CID 135130256) is N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide is CNCc1cc(C(=O)N[C@H](C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1.
What is the InChIKey of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide?
The InChIKey is ZRNZPXHGKURODM-MFKMUULPSA-N. The full InChI is InChI=1S/C16H19F2N5O2/c1-10(15(25)23-9-16(17,18)6-13(23)7-19)22-14(24)11-3-4-21-12(5-11)8-20-2/h3-5,10,13,20H,6,8-9H2,1-2H3,(H,22,24)/t10-,13+/m1/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide?
N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylaminomethyl)pyridine-4-carboxamide is sourced from PubChem (CID 135130256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).