tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C23H37F2N5O5 — CID 167350287

About tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 167350287) has the molecular formula C23H37F2N5O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 167350287
• Molecular Formula: C23H37F2N5O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.28
• IUPAC Name: tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: COC(CNC(=O)Nc1c2c(nn1C1CCC(F)(F)CC1)CCN(C(=O)OC(C)(C)C)[C@H]2C)OC
• InChI: InChI=1S/C23H37F2N5O5/c1-14-18-16(9-12-29(14)21(32)35-22(2,3)4)28-30(15-7-10-23(24,25)11-8-15)19(18)27-20(31)26-13-17(33-5)34-6/h14-15,17H,7-13H2,1-6H3,(H2,26,27,31)/t14-/m0/s1
• InChIKey: FHXCGPSRYGBEKB-AWEZNQCLSA-N
• XLogP: 4.23
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 167350287) is tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is COC(CNC(=O)Nc1c2c(nn1C1CCC(F)(F)CC1)CCN(C(=O)OC(C)(C)C)[C@H]2C)OC.

What is the InChIKey of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is FHXCGPSRYGBEKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H37F2N5O5/c1-14-18-16(9-12-29(14)21(32)35-22(2,3)4)28-30(15-7-10-23(24,25)11-8-15)19(18)27-20(31)26-13-17(33-5)34-6/h14-15,17H,7-13H2,1-6H3,(H2,26,27,31)/t14-/m0/s1.

What are the key properties of tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2-(4,4-difluorocyclohexyl)-3-(2,2-dimethoxyethylcarbamoylamino)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 167350287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).