(3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide

C13H20F2N4O — CID 175041698

IUPAC(3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide
SMILESCn1ccc(NN2CCC[C@H](C(=O)NCC(F)F)C2)c1
InChIInChI=1S/C13H20F2N4O/c1-18-6-4-11(9-18)17-19-5-2-3-10(8-19)13(20)16-7-12(14)15/h4,6,9-10,12,17H,2-3,5,7-8H2,1H3,(H,16,20)/t10-/m0/s1
InChIKeyIZQWFKNKCNGDIK-JTQLQIEISA-N
MW286.33 g/mol
LogP1.45
Rot. Bonds5

About (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide

(3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide (PubChem CID 175041698) has the molecular formula C13H20F2N4O and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide
PubChem CID175041698
Molecular FormulaC13H20F2N4O
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide
SMILESCn1ccc(NN2CCC[C@H](C(=O)NCC(F)F)C2)c1
InChIInChI=1S/C13H20F2N4O/c1-18-6-4-11(9-18)17-19-5-2-3-10(8-19)13(20)16-7-12(14)15/h4,6,9-10,12,17H,2-3,5,7-8H2,1H3,(H,16,20)/t10-/m0/s1
InChIKeyIZQWFKNKCNGDIK-JTQLQIEISA-N
XLogP1.45
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide (CID 175041698) is (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide is Cn1ccc(NN2CCC[C@H](C(=O)NCC(F)F)C2)c1.
What is the InChIKey of (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide?
The InChIKey is IZQWFKNKCNGDIK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F2N4O/c1-18-6-4-11(9-18)17-19-5-2-3-10(8-19)13(20)16-7-12(14)15/h4,6,9-10,12,17H,2-3,5,7-8H2,1H3,(H,16,20)/t10-/m0/s1.
What are the key properties of (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide?
(3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,2-difluoroethyl)-1-[(1-methylpyrrol-3-yl)amino]piperidine-3-carboxamide is sourced from PubChem (CID 175041698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).