tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C31H31ClFN5O4 — CID 90413521

About tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 90413521) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 90413521
• Molecular Formula: C31H31ClFN5O4
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.20
• IUPAC Name: tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3cnc4c(C=O)cn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)C1
• InChI: InChI=1S/C31H31ClFN5O4/c1-31(2,3)42-30(41)37-9-5-7-20(16-37)29(40)36-27-12-24(25(32)14-34-27)21-11-26-28(35-13-21)22(18-39)17-38(26)15-19-6-4-8-23(33)10-19/h4,6,8,10-14,17-18,20H,5,7,9,15-16H2,1-3H3,(H,34,36,40)
• InChIKey: WXPHBAGPDOWVMH-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 90413521) is tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3cnc4c(C=O)cn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)C1.

What is the InChIKey of tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is WXPHBAGPDOWVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-31(2,3)42-30(41)37-9-5-7-20(16-37)29(40)36-27-12-24(25(32)14-34-27)21-11-26-28(35-13-21)22(18-39)17-38(26)15-19-6-4-8-23(33)10-19/h4,6,8,10-14,17-18,20H,5,7,9,15-16H2,1-3H3,(H,34,36,40).

What are the key properties of tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 592.07 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90413521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).