5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H33N7O3S — CID 175712062

About 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175712062) has the molecular formula C31H33N7O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175712062
• Molecular Formula: C31H33N7O3S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.24
• IUPAC Name: 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(CC(C)C)ncc1N1C(=O)N([C@@H]2CCC[C@@H]2NC(=O)/C(C#N)=C/C2CC2)c2c(C(N)=O)sc3nccc1c23
• InChI: InChI=1S/C31H33N7O3S/c1-16(2)11-20-12-17(3)24(15-35-20)37-23-9-10-34-30-25(23)26(27(42-30)28(33)39)38(31(37)41)22-6-4-5-21(22)36-29(40)19(14-32)13-18-7-8-18/h9-10,12-13,15-16,18,21-22H,4-8,11H2,1-3H3,(H2,33,39)(H,36,40)/b19-13+/t21-,22+/m0/s1
• InChIKey: ADBXUTSWSDOUSO-IXBQUWKISA-N
• XLogP: 5.27
• TPSA: 145.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175712062) is 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(CC(C)C)ncc1N1C(=O)N([C@@H]2CCC[C@@H]2NC(=O)/C(C#N)=C/C2CC2)c2c(C(N)=O)sc3nccc1c23.

What is the InChIKey of 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is ADBXUTSWSDOUSO-IXBQUWKISA-N. The full InChI is InChI=1S/C31H33N7O3S/c1-16(2)11-20-12-17(3)24(15-35-20)37-23-9-10-34-30-25(23)26(27(42-30)28(33)39)38(31(37)41)22-6-4-5-21(22)36-29(40)19(14-32)13-18-7-8-18/h9-10,12-13,15-16,18,21-22H,4-8,11H2,1-3H3,(H2,33,39)(H,36,40)/b19-13+/t21-,22+/m0/s1.

What are the key properties of 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 583.72 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S)-2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]cyclopentyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175712062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).