3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide

C21H21FN8O — CID 176780916

IUPAC3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide
SMILES[C-]#[N+]Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4CNC[C@@H](F)C4)n3)c2)cn1
InChIInChI=1S/C21H21FN8O/c1-24-12-30-11-15(7-27-30)13-3-2-4-14(5-13)18-10-26-20(23)19(29-18)21(31)28-17-6-16(22)8-25-9-17/h2-5,7,10-11,16-17,25H,6,8-9,12H2,(H2,23,26)(H,28,31)/t16-,17-/m0/s1
InChIKeyCSSOCCWQCAMUKM-IRXDYDNUSA-N
MW420.45 g/mol
LogP1.90
Rot. Bonds5

About 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide

3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 176780916) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide
PubChem CID176780916
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide
SMILES[C-]#[N+]Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4CNC[C@@H](F)C4)n3)c2)cn1
InChIInChI=1S/C21H21FN8O/c1-24-12-30-11-15(7-27-30)13-3-2-4-14(5-13)18-10-26-20(23)19(29-18)21(31)28-17-6-16(22)8-25-9-17/h2-5,7,10-11,16-17,25H,6,8-9,12H2,(H2,23,26)(H,28,31)/t16-,17-/m0/s1
InChIKeyCSSOCCWQCAMUKM-IRXDYDNUSA-N
XLogP1.90
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-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 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide (CID 176780916) is 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide is [C-]#[N+]Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4CNC[C@@H](F)C4)n3)c2)cn1.
What is the InChIKey of 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide?
The InChIKey is CSSOCCWQCAMUKM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-24-12-30-11-15(7-27-30)13-3-2-4-14(5-13)18-10-26-20(23)19(29-18)21(31)28-17-6-16(22)8-25-9-17/h2-5,7,10-11,16-17,25H,6,8-9,12H2,(H2,23,26)(H,28,31)/t16-,17-/m0/s1.
What are the key properties of 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide?
3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3S,5S)-5-fluoropiperidin-3-yl]-6-[3-[1-(isocyanomethyl)pyrazol-4-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 176780916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).