tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate

C31H29ClF2N4O3 — CID 118696706

IUPACtert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)Nc2ccc(F)cc2N)nc1
InChIInChI=1S/C31H29ClF2N4O3/c1-31(2,3)41-30(40)38-26-14-11-22(32)28(34)27(26)19-9-12-24(36-17-19)21(15-18-7-5-4-6-8-18)29(39)37-25-13-10-20(33)16-23(25)35/h4-14,16-17,21H,15,35H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyZKESFOUJZMQHDN-UHFFFAOYSA-N
MW579.05 g/mol
LogP7.57
Rot. Bonds7

About tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate

tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate (PubChem CID 118696706) has the molecular formula C31H29ClF2N4O3 and a molecular weight of 579.05 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate
PubChem CID118696706
Molecular FormulaC31H29ClF2N4O3
Molecular Weight579.05 g/mol
Exact Mass578.19
IUPAC Nametert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)Nc2ccc(F)cc2N)nc1
InChIInChI=1S/C31H29ClF2N4O3/c1-31(2,3)41-30(40)38-26-14-11-22(32)28(34)27(26)19-9-12-24(36-17-19)21(15-18-7-5-4-6-8-18)29(39)37-25-13-10-20(33)16-23(25)35/h4-14,16-17,21H,15,35H2,1-3H3,(H,37,39)(H,38,40)
InChIKeyZKESFOUJZMQHDN-UHFFFAOYSA-N
XLogP7.57
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate (CID 118696706) is tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)Nc2ccc(F)cc2N)nc1.
What is the InChIKey of tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate?
The InChIKey is ZKESFOUJZMQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N4O3/c1-31(2,3)41-30(40)38-26-14-11-22(32)28(34)27(26)19-9-12-24(36-17-19)21(15-18-7-5-4-6-8-18)29(39)37-25-13-10-20(33)16-23(25)35/h4-14,16-17,21H,15,35H2,1-3H3,(H,37,39)(H,38,40).
What are the key properties of tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate?
tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate has a molecular weight of 579.05 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[1-(2-amino-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-3-pyridinyl]-4-chloro-3-fluorophenyl]carbamate is sourced from PubChem (CID 118696706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).