tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate

C32H43F3N6O5 — CID 167306024

IUPACtert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C32H43F3N6O5/c1-18(2)41-24(12-13-38-41)28(43)40-27(26(20-7-8-20)21-9-10-21)29(44)39-23-11-6-19(14-22(23)33)15-25(42)36-16-32(34,35)17-37-30(45)46-31(3,4)5/h6,11-14,18,20-21,26-27H,7-10,15-17H2,1-5H3,(H,36,42)(H,37,45)(H,39,44)(H,40,43)
InChIKeyJPKNULSFBJESDI-UHFFFAOYSA-N
MW648.73 g/mol
LogP4.60
Rot. Bonds14

About tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 167306024) has the molecular formula C32H43F3N6O5 and a molecular weight of 648.73 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate
PubChem CID167306024
Molecular FormulaC32H43F3N6O5
Molecular Weight648.73 g/mol
Exact Mass648.32
IUPAC Nametert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C32H43F3N6O5/c1-18(2)41-24(12-13-38-41)28(43)40-27(26(20-7-8-20)21-9-10-21)29(44)39-23-11-6-19(14-22(23)33)15-25(42)36-16-32(34,35)17-37-30(45)46-31(3,4)5/h6,11-14,18,20-21,26-27H,7-10,15-17H2,1-5H3,(H,36,42)(H,37,45)(H,39,44)(H,40,43)
InChIKeyJPKNULSFBJESDI-UHFFFAOYSA-N
XLogP4.60
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.73
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate (CID 167306024) is tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate is CC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate?
The InChIKey is JPKNULSFBJESDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O5/c1-18(2)41-24(12-13-38-41)28(43)40-27(26(20-7-8-20)21-9-10-21)29(44)39-23-11-6-19(14-22(23)33)15-25(42)36-16-32(34,35)17-37-30(45)46-31(3,4)5/h6,11-14,18,20-21,26-27H,7-10,15-17H2,1-5H3,(H,36,42)(H,37,45)(H,39,44)(H,40,43).
What are the key properties of tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate has a molecular weight of 648.73 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 167306024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).