5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile

C17H21ClF2N4O2 — CID 165129602

IUPAC5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile
SMILESC#N.CC(C)Cc1cc(C(=O)NCC(=O)N2CCC(F)(F)C2)c(Cl)cn1
InChIInChI=1S/C16H20ClF2N3O2.CHN/c1-10(2)5-11-6-12(13(17)7-20-11)15(24)21-8-14(23)22-4-3-16(18,19)9-22;1-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24);1H
InChIKeyDMFAOSGTRHMKNR-UHFFFAOYSA-N
MW386.83 g/mol
LogP2.67
Rot. Bonds5

About 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile

5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile (PubChem CID 165129602) has the molecular formula C17H21ClF2N4O2 and a molecular weight of 386.83 g/mol. Its IUPAC name is 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile.

Molecular Properties

Compound Name5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile
PubChem CID165129602
Molecular FormulaC17H21ClF2N4O2
Molecular Weight386.83 g/mol
Exact Mass386.13
IUPAC Name5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile
SMILESC#N.CC(C)Cc1cc(C(=O)NCC(=O)N2CCC(F)(F)C2)c(Cl)cn1
InChIInChI=1S/C16H20ClF2N3O2.CHN/c1-10(2)5-11-6-12(13(17)7-20-11)15(24)21-8-14(23)22-4-3-16(18,19)9-22;1-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24);1H
InChIKeyDMFAOSGTRHMKNR-UHFFFAOYSA-N
XLogP2.67
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile?
The IUPAC name of 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile (CID 165129602) is 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile.
What is the SMILES notation for 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile?
The canonical SMILES for 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile is C#N.CC(C)Cc1cc(C(=O)NCC(=O)N2CCC(F)(F)C2)c(Cl)cn1.
What is the InChIKey of 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile?
The InChIKey is DMFAOSGTRHMKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N3O2.CHN/c1-10(2)5-11-6-12(13(17)7-20-11)15(24)21-8-14(23)22-4-3-16(18,19)9-22;1-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24);1H.
What are the key properties of 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile?
5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile has a molecular weight of 386.83 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(2-methylpropyl)pyridine-4-carboxamide;formonitrile is sourced from PubChem (CID 165129602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).