2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide

C31H34N10O3S — CID 134415412

IUPAC2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1cnc(C2=CCN(C(=O)CN3CC[C@@H](C(=O)N(CC)c4ccc(N)c(/C(=N/[H])c5ccc(OC)nc5)n4)C3)CC2)s1
InChIInChI=1S/C31H34N10O3S/c1-3-41(25-6-5-22(33)29(38-25)28(35)20-4-7-26(44-2)36-15-20)31(43)21-8-11-39(17-21)18-27(42)40-12-9-19(10-13-40)30-37-16-24(45-30)23(34)14-32/h4-7,9,15-16,21,34-35H,3,8,10-13,17-18,33H2,1-2H3/b34-23+,35-28+/t21-/m1/s1
InChIKeyIIICXWQZAHEXOT-MXCNVAJCSA-N
MW626.75 g/mol
LogP2.82
Rot. Bonds10

About 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide

2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide (PubChem CID 134415412) has the molecular formula C31H34N10O3S and a molecular weight of 626.75 g/mol. Its IUPAC name is 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide.

Molecular Properties

Compound Name2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide
PubChem CID134415412
Molecular FormulaC31H34N10O3S
Molecular Weight626.75 g/mol
Exact Mass626.25
IUPAC Name2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1cnc(C2=CCN(C(=O)CN3CC[C@@H](C(=O)N(CC)c4ccc(N)c(/C(=N/[H])c5ccc(OC)nc5)n4)C3)CC2)s1
InChIInChI=1S/C31H34N10O3S/c1-3-41(25-6-5-22(33)29(38-25)28(35)20-4-7-26(44-2)36-15-20)31(43)21-8-11-39(17-21)18-27(42)40-12-9-19(10-13-40)30-37-16-24(45-30)23(34)14-32/h4-7,9,15-16,21,34-35H,3,8,10-13,17-18,33H2,1-2H3/b34-23+,35-28+/t21-/m1/s1
InChIKeyIIICXWQZAHEXOT-MXCNVAJCSA-N
XLogP2.82
TPSA189.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide 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 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
The IUPAC name of 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide (CID 134415412) is 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide.
What is the SMILES notation for 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
The canonical SMILES for 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide is [H]/N=C(\C#N)c1cnc(C2=CCN(C(=O)CN3CC[C@@H](C(=O)N(CC)c4ccc(N)c(/C(=N/[H])c5ccc(OC)nc5)n4)C3)CC2)s1.
What is the InChIKey of 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
The InChIKey is IIICXWQZAHEXOT-MXCNVAJCSA-N. The full InChI is InChI=1S/C31H34N10O3S/c1-3-41(25-6-5-22(33)29(38-25)28(35)20-4-7-26(44-2)36-15-20)31(43)21-8-11-39(17-21)18-27(42)40-12-9-19(10-13-40)30-37-16-24(45-30)23(34)14-32/h4-7,9,15-16,21,34-35H,3,8,10-13,17-18,33H2,1-2H3/b34-23+,35-28+/t21-/m1/s1.
What are the key properties of 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide has a molecular weight of 626.75 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3R)-3-[[5-amino-6-(6-methoxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide is sourced from PubChem (CID 134415412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).