tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C35H34ClN5O7 — CID 68951617

IUPACtert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)C3CCN(C(=O)OC(C)(C)C)C3)c2)c(C#N)c(NC(=O)c2ccco2)n1
InChIInChI=1S/C35H34ClN5O7/c1-35(2,3)48-34(44)41-13-12-22(19-41)32(42)38-24-8-5-7-21(15-24)26-17-28(25-11-10-23(36)16-30(25)47-20-45-4)39-31(27(26)18-37)40-33(43)29-9-6-14-46-29/h5-11,14-17,22H,12-13,19-20H2,1-4H3,(H,38,42)(H,39,40,43)
InChIKeySEUUTQVRTPHKKX-UHFFFAOYSA-N
MW672.14 g/mol
LogP6.96
Rot. Bonds9

About tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 68951617) has the molecular formula C35H34ClN5O7 and a molecular weight of 672.14 g/mol. Its IUPAC name is tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID68951617
Molecular FormulaC35H34ClN5O7
Molecular Weight672.14 g/mol
Exact Mass671.21
IUPAC Nametert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)C3CCN(C(=O)OC(C)(C)C)C3)c2)c(C#N)c(NC(=O)c2ccco2)n1
InChIInChI=1S/C35H34ClN5O7/c1-35(2,3)48-34(44)41-13-12-22(19-41)32(42)38-24-8-5-7-21(15-24)26-17-28(25-11-10-23(36)16-30(25)47-20-45-4)39-31(27(26)18-37)40-33(43)29-9-6-14-46-29/h5-11,14-17,22H,12-13,19-20H2,1-4H3,(H,38,42)(H,39,40,43)
InChIKeySEUUTQVRTPHKKX-UHFFFAOYSA-N
XLogP6.96
TPSA156.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.14
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 68951617) is tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)C3CCN(C(=O)OC(C)(C)C)C3)c2)c(C#N)c(NC(=O)c2ccco2)n1.
What is the InChIKey of tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SEUUTQVRTPHKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O7/c1-35(2,3)48-34(44)41-13-12-22(19-41)32(42)38-24-8-5-7-21(15-24)26-17-28(25-11-10-23(36)16-30(25)47-20-45-4)39-31(27(26)18-37)40-33(43)29-9-6-14-46-29/h5-11,14-17,22H,12-13,19-20H2,1-4H3,(H,38,42)(H,39,40,43).
What are the key properties of tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 672.14 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(furan-2-carbonylamino)-4-pyridinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68951617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).