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

C33H44F4N6O5 — CID 166470505

IUPACtert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C33H44F4N6O5/c1-19(2)43-25(12-13-39-43)29(45)41-28(27(21-7-8-21)22-9-10-22)30(46)40-24-11-6-20(16-23(24)34)17-26(44)42(18-33(35,36)37)15-14-38-31(47)48-32(3,4)5/h6,11-13,16,19,21-22,27-28H,7-10,14-15,17-18H2,1-5H3,(H,38,47)(H,40,46)(H,41,45)
InChIKeyKDLHXPGOTJZNRB-UHFFFAOYSA-N
MW680.74 g/mol
LogP5.23
Rot. Bonds14

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

tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate (PubChem CID 166470505) has the molecular formula C33H44F4N6O5 and a molecular weight of 680.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
PubChem CID166470505
Molecular FormulaC33H44F4N6O5
Molecular Weight680.74 g/mol
Exact Mass680.33
IUPAC Nametert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
SMILESCC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C33H44F4N6O5/c1-19(2)43-25(12-13-39-43)29(45)41-28(27(21-7-8-21)22-9-10-22)30(46)40-24-11-6-20(16-23(24)34)17-26(44)42(18-33(35,36)37)15-14-38-31(47)48-32(3,4)5/h6,11-13,16,19,21-22,27-28H,7-10,14-15,17-18H2,1-5H3,(H,38,47)(H,40,46)(H,41,45)
InChIKeyKDLHXPGOTJZNRB-UHFFFAOYSA-N
XLogP5.23
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate (CID 166470505) is tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate is CC(C)n1nccc1C(=O)NC(C(=O)Nc1ccc(CC(=O)N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
The InChIKey is KDLHXPGOTJZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F4N6O5/c1-19(2)43-25(12-13-39-43)29(45)41-28(27(21-7-8-21)22-9-10-22)30(46)40-24-11-6-20(16-23(24)34)17-26(44)42(18-33(35,36)37)15-14-38-31(47)48-32(3,4)5/h6,11-13,16,19,21-22,27-28H,7-10,14-15,17-18H2,1-5H3,(H,38,47)(H,40,46)(H,41,45).
What are the key properties of tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate has a molecular weight of 680.74 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]acetyl]-(2,2,2-trifluoroethyl)amino]ethyl]carbamate is sourced from PubChem (CID 166470505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).