methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate

C28H31N5O3 — CID 167248912

About methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 167248912) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 167248912
• Molecular Formula: C28H31N5O3
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.24
• IUPAC Name: methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
• SMILES: CC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2[C@@H](C)c1ncc(C2CC2)cn1
• InChI: InChI=1S/C28H31N5O3/c1-4-5-19-10-13-23(27(34)32-22-11-8-20(9-12-22)28(35)36-3)25-24(19)16-31-33(25)17(2)26-29-14-21(15-30-26)18-6-7-18/h10,13-18,20,22H,6-9,11-12H2,1-3H3,(H,32,34)/t17-,20?,22?/m0/s1
• InChIKey: DXUXZGSIMRIORF-RYHLMMNBSA-N
• XLogP: 4.15
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate (CID 167248912) is methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate is CC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2[C@@H](C)c1ncc(C2CC2)cn1.

What is the InChIKey of methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?

The InChIKey is DXUXZGSIMRIORF-RYHLMMNBSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-4-5-19-10-13-23(27(34)32-22-11-8-20(9-12-22)28(35)36-3)25-24(19)16-31-33(25)17(2)26-29-14-21(15-30-26)18-6-7-18/h10,13-18,20,22H,6-9,11-12H2,1-3H3,(H,32,34)/t17-,20?,22?/m0/s1.

What are the key properties of methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?

methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 167248912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).