4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide

C31H30F2N6O — CID 176599597

IUPAC4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(C#CC23CCN(CC2)CC3)cc(C(=O)NC(c2ncn3c2C[C@@H](F)C3)c2[nH]c3ccccc3c2F)n1
InChIInChI=1S/C31H30F2N6O/c1-19-14-20(6-7-31-8-11-38(12-9-31)13-10-31)15-24(35-19)30(40)37-29(27-25-16-21(32)17-39(25)18-34-27)28-26(33)22-4-2-3-5-23(22)36-28/h2-5,14-15,18,21,29,36H,8-13,16-17H2,1H3,(H,37,40)/t21-,29?/m1/s1
InChIKeyNFZITLPVTMIZAM-QYWNIODHSA-N
MW540.62 g/mol
LogP4.46
Rot. Bonds4

About 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide

4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 176599597) has the molecular formula C31H30F2N6O and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID176599597
Molecular FormulaC31H30F2N6O
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(C#CC23CCN(CC2)CC3)cc(C(=O)NC(c2ncn3c2C[C@@H](F)C3)c2[nH]c3ccccc3c2F)n1
InChIInChI=1S/C31H30F2N6O/c1-19-14-20(6-7-31-8-11-38(12-9-31)13-10-31)15-24(35-19)30(40)37-29(27-25-16-21(32)17-39(25)18-34-27)28-26(33)22-4-2-3-5-23(22)36-28/h2-5,14-15,18,21,29,36H,8-13,16-17H2,1H3,(H,37,40)/t21-,29?/m1/s1
InChIKeyNFZITLPVTMIZAM-QYWNIODHSA-N
XLogP4.46
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide (CID 176599597) is 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide is Cc1cc(C#CC23CCN(CC2)CC3)cc(C(=O)NC(c2ncn3c2C[C@@H](F)C3)c2[nH]c3ccccc3c2F)n1.
What is the InChIKey of 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is NFZITLPVTMIZAM-QYWNIODHSA-N. The full InChI is InChI=1S/C31H30F2N6O/c1-19-14-20(6-7-31-8-11-38(12-9-31)13-10-31)15-24(35-19)30(40)37-29(27-25-16-21(32)17-39(25)18-34-27)28-26(33)22-4-2-3-5-23(22)36-28/h2-5,14-15,18,21,29,36H,8-13,16-17H2,1H3,(H,37,40)/t21-,29?/m1/s1.
What are the key properties of 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?
4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-azabicyclo[2.2.2]octan-4-yl)ethynyl]-N-[[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-(3-fluoro-1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176599597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).