tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate

C32H36FN5O3 — CID 86593419

IUPACtert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cnn(CCF)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36FN5O3/c1-31(2,3)41-30(40)34-21-19-28(39)36-27-23-35-38(22-20-33)29(27)37-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,23,37H,19-22H2,1-3H3,(H,34,40)(H,36,39)
InChIKeyMPOTTYDMRILDIG-UHFFFAOYSA-N
MW557.67 g/mol
LogP6.11
Rot. Bonds11

About tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 86593419) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID86593419
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC Nametert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cnn(CCF)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H36FN5O3/c1-31(2,3)41-30(40)34-21-19-28(39)36-27-23-35-38(22-20-33)29(27)37-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,23,37H,19-22H2,1-3H3,(H,34,40)(H,36,39)
InChIKeyMPOTTYDMRILDIG-UHFFFAOYSA-N
XLogP6.11
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate (CID 86593419) is tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cnn(CCF)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is MPOTTYDMRILDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-31(2,3)41-30(40)34-21-19-28(39)36-27-23-35-38(22-20-33)29(27)37-32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,23,37H,19-22H2,1-3H3,(H,34,40)(H,36,39).
What are the key properties of tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 557.67 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(2-fluoroethyl)-5-(tritylamino)pyrazol-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 86593419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).