tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate

C30H32F2N4O2 — CID 89122648

IUPACtert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate
SMILESC=C(N)c1cc(-c2ccccc2)c(-c2ccc(C3(NC(=O)OC(C)(C)C)CC(F)(F)C3)cc2)nc1/C=C\N
InChIInChI=1S/C30H32F2N4O2/c1-19(34)23-16-24(20-8-6-5-7-9-20)26(35-25(23)14-15-33)21-10-12-22(13-11-21)29(17-30(31,32)18-29)36-27(37)38-28(2,3)4/h5-16H,1,17-18,33-34H2,2-4H3,(H,36,37)/b15-14-
InChIKeyVFSPJLGYUUJDOO-PFONDFGASA-N
MW518.61 g/mol
LogP6.42
Rot. Bonds6

About tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate

tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate (PubChem CID 89122648) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate
PubChem CID89122648
Molecular FormulaC30H32F2N4O2
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Nametert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate
SMILESC=C(N)c1cc(-c2ccccc2)c(-c2ccc(C3(NC(=O)OC(C)(C)C)CC(F)(F)C3)cc2)nc1/C=C\N
InChIInChI=1S/C30H32F2N4O2/c1-19(34)23-16-24(20-8-6-5-7-9-20)26(35-25(23)14-15-33)21-10-12-22(13-11-21)29(17-30(31,32)18-29)36-27(37)38-28(2,3)4/h5-16H,1,17-18,33-34H2,2-4H3,(H,36,37)/b15-14-
InChIKeyVFSPJLGYUUJDOO-PFONDFGASA-N
XLogP6.42
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate (CID 89122648) is tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate is C=C(N)c1cc(-c2ccccc2)c(-c2ccc(C3(NC(=O)OC(C)(C)C)CC(F)(F)C3)cc2)nc1/C=C\N.
What is the InChIKey of tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate?
The InChIKey is VFSPJLGYUUJDOO-PFONDFGASA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-19(34)23-16-24(20-8-6-5-7-9-20)26(35-25(23)14-15-33)21-10-12-22(13-11-21)29(17-30(31,32)18-29)36-27(37)38-28(2,3)4/h5-16H,1,17-18,33-34H2,2-4H3,(H,36,37)/b15-14-.
What are the key properties of tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate?
tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate has a molecular weight of 518.61 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-(1-aminoethenyl)-6-[(Z)-2-aminoethenyl]-3-phenyl-2-pyridinyl]phenyl]-3,3-difluorocyclobutyl]carbamate is sourced from PubChem (CID 89122648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).