3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide

C26H30ClN7O3S — CID 174228936

About 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide

3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide (PubChem CID 174228936) has the molecular formula C26H30ClN7O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide
• PubChem CID: 174228936
• Molecular Formula: C26H30ClN7O3S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.18
• IUPAC Name: 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide
• SMILES: CC(Nc1cc(Cl)cnc1C(N)=O)c1ccc(C(=O)NC(CC2CC3CC3C2)C(=O)Nc2cnn(C)c2)s1
• InChI: InChI=1S/C26H30ClN7O3S/c1-13(31-19-9-17(27)10-29-23(19)24(28)35)21-3-4-22(38-21)26(37)33-20(7-14-5-15-8-16(15)6-14)25(36)32-18-11-30-34(2)12-18/h3-4,9-16,20,31H,5-8H2,1-2H3,(H2,28,35)(H,32,36)(H,33,37)
• InChIKey: AJKDZOLPTUZCTQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 144.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide?

The IUPAC name of 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide (CID 174228936) is 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide?

The canonical SMILES for 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide is CC(Nc1cc(Cl)cnc1C(N)=O)c1ccc(C(=O)NC(CC2CC3CC3C2)C(=O)Nc2cnn(C)c2)s1.

What is the InChIKey of 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide?

The InChIKey is AJKDZOLPTUZCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3S/c1-13(31-19-9-17(27)10-29-23(19)24(28)35)21-3-4-22(38-21)26(37)33-20(7-14-5-15-8-16(15)6-14)25(36)32-18-11-30-34(2)12-18/h3-4,9-16,20,31H,5-8H2,1-2H3,(H2,28,35)(H,32,36)(H,33,37).

What are the key properties of 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide?

3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide has a molecular weight of 556.09 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[[3-(3-bicyclo[3.1.0]hexanyl)-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]ethylamino]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 174228936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).