tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate

C32H35ClFN5O4 — CID 155101317

IUPACtert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4cncn4C)c(F)c3)c2)ccc1=O
InChIInChI=1S/C32H35ClFN5O4/c1-19(2)39-17-21(8-12-29(39)40)20-7-11-25(33)22(13-20)14-27(37-31(42)43-32(3,4)5)30(41)36-23-9-10-24(26(34)15-23)28-16-35-18-38(28)6/h7-13,15-19,27H,14H2,1-6H3,(H,36,41)(H,37,42)
InChIKeyVLEPDJIZFMMNRO-UHFFFAOYSA-N
MW608.11 g/mol
LogP6.36
Rot. Bonds8

About tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 155101317) has the molecular formula C32H35ClFN5O4 and a molecular weight of 608.11 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID155101317
Molecular FormulaC32H35ClFN5O4
Molecular Weight608.11 g/mol
Exact Mass607.24
IUPAC Nametert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4cncn4C)c(F)c3)c2)ccc1=O
InChIInChI=1S/C32H35ClFN5O4/c1-19(2)39-17-21(8-12-29(39)40)20-7-11-25(33)22(13-20)14-27(37-31(42)43-32(3,4)5)30(41)36-23-9-10-24(26(34)15-23)28-16-35-18-38(28)6/h7-13,15-19,27H,14H2,1-6H3,(H,36,41)(H,37,42)
InChIKeyVLEPDJIZFMMNRO-UHFFFAOYSA-N
XLogP6.36
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 155101317) is tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate is CC(C)n1cc(-c2ccc(Cl)c(CC(NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4cncn4C)c(F)c3)c2)ccc1=O.
What is the InChIKey of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VLEPDJIZFMMNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O4/c1-19(2)39-17-21(8-12-29(39)40)20-7-11-25(33)22(13-20)14-27(37-31(42)43-32(3,4)5)30(41)36-23-9-10-24(26(34)15-23)28-16-35-18-38(28)6/h7-13,15-19,27H,14H2,1-6H3,(H,36,41)(H,37,42).
What are the key properties of tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 608.11 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155101317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).