6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide

C37H34FN11O3 — CID 159611399

IUPAC6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F.N#Cc1cccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)c1
InChIInChI=1S/C20H16N6O.C17H18FN5O2/c21-9-14-2-1-3-15(8-14)16-4-5-19-24-18(12-26(19)10-16)20(27)23-17-6-7-25(11-17)13-22;1-22-8-11(7-20-22)13-3-4-14(15(18)16(13)25-2)17(24)21-12-5-6-23(9-12)10-19/h1-5,8,10,12,17H,6-7,11H2,(H,23,27);3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,24)/t17-;12-/m11/s1
InChIKeyMMSSXNKFCMTTDU-DMIYZGGPSA-N
MW699.75 g/mol
LogP3.68
Rot. Bonds7

About 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide

6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 159611399) has the molecular formula C37H34FN11O3 and a molecular weight of 699.75 g/mol. Its IUPAC name is 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID159611399
Molecular FormulaC37H34FN11O3
Molecular Weight699.75 g/mol
Exact Mass699.28
IUPAC Name6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F.N#Cc1cccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)c1
InChIInChI=1S/C20H16N6O.C17H18FN5O2/c21-9-14-2-1-3-15(8-14)16-4-5-19-24-18(12-26(19)10-16)20(27)23-17-6-7-25(11-17)13-22;1-22-8-11(7-20-22)13-3-4-14(15(18)16(13)25-2)17(24)21-12-5-6-23(9-12)10-19/h1-5,8,10,12,17H,6-7,11H2,(H,23,27);3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,24)/t17-;12-/m11/s1
InChIKeyMMSSXNKFCMTTDU-DMIYZGGPSA-N
XLogP3.68
TPSA180.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide 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 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (CID 159611399) is 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is COc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F.N#Cc1cccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)c1.
What is the InChIKey of 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is MMSSXNKFCMTTDU-DMIYZGGPSA-N. The full InChI is InChI=1S/C20H16N6O.C17H18FN5O2/c21-9-14-2-1-3-15(8-14)16-4-5-19-24-18(12-26(19)10-16)20(27)23-17-6-7-25(11-17)13-22;1-22-8-11(7-20-22)13-3-4-14(15(18)16(13)25-2)17(24)21-12-5-6-23(9-12)10-19/h1-5,8,10,12,17H,6-7,11H2,(H,23,27);3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,24)/t17-;12-/m11/s1.
What are the key properties of 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 699.75 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 159611399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).