tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

C47H56F4N12O6 — CID 156565932

About tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 156565932) has the molecular formula C47H56F4N12O6 and a molecular weight of 961.03 g/mol. Its IUPAC name is tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 156565932
• Molecular Formula: C47H56F4N12O6
• Molecular Weight: 961.03 g/mol
• Exact Mass: 960.44
• IUPAC Name: tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)N=[N+]=[N-])c3cc(F)cnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)Nc3ccc(C4CCC(F)(F)CC4)nc3)c3cc(F)cnc32)CC1
• InChI: InChI=1S/C29H35F3N6O3.C18H21FN6O3/c1-28(2,3)41-27(40)37-12-8-21(9-13-37)38-17-24(22-14-19(30)15-34-25(22)38)36-26(39)35-20-4-5-23(33-16-20)18-6-10-29(31,32)11-7-18;1-18(2,3)28-17(27)24-6-4-12(5-7-24)25-10-14(16(26)22-23-20)13-8-11(19)9-21-15(13)25/h4-5,14-18,21H,6-13H2,1-3H3,(H2,35,36,39);8-10,12H,4-7H2,1-3H3
• InChIKey: MBCQUHZZYRUJEA-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 214.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.03
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (CID 156565932) is tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)N=[N+]=[N-])c3cc(F)cnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)Nc3ccc(C4CCC(F)(F)CC4)nc3)c3cc(F)cnc32)CC1.

What is the InChIKey of tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is MBCQUHZZYRUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3.C18H21FN6O3/c1-28(2,3)41-27(40)37-12-8-21(9-13-37)38-17-24(22-14-19(30)15-34-25(22)38)36-26(39)35-20-4-5-23(33-16-20)18-6-10-29(31,32)11-7-18;1-18(2,3)28-17(27)24-6-4-12(5-7-24)25-10-14(16(26)22-23-20)13-8-11(19)9-21-15(13)25/h4-5,14-18,21H,6-13H2,1-3H3,(H2,35,36,39);8-10,12H,4-7H2,1-3H3.

What are the key properties of tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 961.03 g/mol, XLogP of 11.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-carbonazidoyl-5-fluoropyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[[6-(4,4-difluorocyclohexyl)-3-pyridinyl]carbamoylamino]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156565932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).