tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane

C34H47ClF2N6O2 — CID 171524572

About tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane

tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane (PubChem CID 171524572) has the molecular formula C34H47ClF2N6O2 and a molecular weight of 645.24 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane
• PubChem CID: 171524572
• Molecular Formula: C34H47ClF2N6O2
• Molecular Weight: 645.24 g/mol
• Exact Mass: 644.34
• IUPAC Name: tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane
• SMILES: CCC.Cc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1C(C)(c1ccc(F)c(Cl)c1F)CN2c1[nH]ncc1C(C)C(C)C
• InChI: InChI=1S/C31H39ClF2N6O2.C3H8/c1-16(2)17(3)20-11-36-38-28(20)40-15-31(8,21-9-10-22(33)25(32)26(21)34)24-18(4)27(35-12-23(24)40)37-19-13-39(14-19)29(41)42-30(5,6)7;1-3-2/h9-12,16-17,19H,13-15H2,1-8H3,(H,35,37)(H,36,38);3H2,1-2H3
• InChIKey: UTYUYDFBYPJGAT-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.24
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane?

The IUPAC name of tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane (CID 171524572) is tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane.

What is the SMILES notation for tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane?

The canonical SMILES for tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane is CCC.Cc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1C(C)(c1ccc(F)c(Cl)c1F)CN2c1[nH]ncc1C(C)C(C)C.

What is the InChIKey of tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane?

The InChIKey is UTYUYDFBYPJGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF2N6O2.C3H8/c1-16(2)17(3)20-11-36-38-28(20)40-15-31(8,21-9-10-22(33)25(32)26(21)34)24-18(4)27(35-12-23(24)40)37-19-13-39(14-19)29(41)42-30(5,6)7;1-3-2/h9-12,16-17,19H,13-15H2,1-8H3,(H,35,37)(H,36,38);3H2,1-2H3.

What are the key properties of tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane?

tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane has a molecular weight of 645.24 g/mol, XLogP of 8.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane is sourced from PubChem (CID 171524572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).