tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid

About tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid

tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68952439) has the molecular formula C33H32ClN5O7 and a molecular weight of 646.10 g/mol. Its IUPAC name is tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name	tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid
PubChem CID	68952439
Molecular Formula	C33H32ClN5O7
Molecular Weight	646.10 g/mol
Exact Mass	645.20
IUPAC Name	tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid
SMILES	COCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)C(C)N(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccco2)n1
InChI	InChI=1S/C33H32ClN5O7/c1-19(39(32(42)43)33(2,3)4)30(40)36-22-9-6-8-20(14-22)24-16-26(23-12-11-21(34)15-28(23)46-18-44-5)37-29(25(24)17-35)38-31(41)27-10-7-13-45-27/h6-16,19H,18H2,1-5H3,(H,36,40)(H,42,43)(H,37,38,41)
InChIKey	RKLBWLMEZXGHOS-UHFFFAOYSA-N
XLogP	6.87
TPSA	167.02 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.10
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid (CID 68952439) is tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid is COCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)C(C)N(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccco2)n1.

What is the InChIKey of tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is RKLBWLMEZXGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O7/c1-19(39(32(42)43)33(2,3)4)30(40)36-22-9-6-8-20(14-22)24-16-26(23-12-11-21(34)15-28(23)46-18-44-5)37-29(25(24)17-35)38-31(41)27-10-7-13-45-27/h6-16,19H,18H2,1-5H3,(H,36,40)(H,42,43)(H,37,38,41).

What are the key properties of tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid?

tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 646.10 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]anilino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68952439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).