N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide

C21H17F2N5O3 — CID 151291732

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide
SMILESCOc1ccc(C#Cc2cnccc2C(=O)NCC(=O)N2CC(F)(F)CC2C#N)cn1
InChIInChI=1S/C21H17F2N5O3/c1-31-18-5-3-14(10-26-18)2-4-15-11-25-7-6-17(15)20(30)27-12-19(29)28-13-21(22,23)8-16(28)9-24/h3,5-7,10-11,16H,8,12-13H2,1H3,(H,27,30)
InChIKeyOAOIADTZGLLMFB-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.37
Rot. Bonds4

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide (PubChem CID 151291732) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide
PubChem CID151291732
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide
SMILESCOc1ccc(C#Cc2cnccc2C(=O)NCC(=O)N2CC(F)(F)CC2C#N)cn1
InChIInChI=1S/C21H17F2N5O3/c1-31-18-5-3-14(10-26-18)2-4-15-11-25-7-6-17(15)20(30)27-12-19(29)28-13-21(22,23)8-16(28)9-24/h3,5-7,10-11,16H,8,12-13H2,1H3,(H,27,30)
InChIKeyOAOIADTZGLLMFB-UHFFFAOYSA-N
XLogP1.37
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide (CID 151291732) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide is COc1ccc(C#Cc2cnccc2C(=O)NCC(=O)N2CC(F)(F)CC2C#N)cn1.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide?
The InChIKey is OAOIADTZGLLMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-31-18-5-3-14(10-26-18)2-4-15-11-25-7-6-17(15)20(30)27-12-19(29)28-13-21(22,23)8-16(28)9-24/h3,5-7,10-11,16H,8,12-13H2,1H3,(H,27,30).
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide is sourced from PubChem (CID 151291732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).