N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C34H43F2N3O4Si — CID 174041438

IUPACN-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO[Si](C)(C)C(C)(C)C)nc([C@@]23CCOC[C@@H]2C3)c1
InChIInChI=1S/C34H43F2N3O4Si/c1-22-8-9-26(38-31(40)23-10-12-37-28(16-23)33(5,35)36)19-27(22)24-17-29(34-11-13-41-21-25(34)20-34)39-30(18-24)42-14-15-43-44(6,7)32(2,3)4/h8-10,12,16-19,25H,11,13-15,20-21H2,1-7H3,(H,38,40)/t25-,34+/m0/s1
InChIKeyGCVUNKYWSKDHPH-WNSROMTISA-N
MW623.82 g/mol
LogP7.89
Rot. Bonds10

About N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 174041438) has the molecular formula C34H43F2N3O4Si and a molecular weight of 623.82 g/mol. Its IUPAC name is N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID174041438
Molecular FormulaC34H43F2N3O4Si
Molecular Weight623.82 g/mol
Exact Mass623.30
IUPAC NameN-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO[Si](C)(C)C(C)(C)C)nc([C@@]23CCOC[C@@H]2C3)c1
InChIInChI=1S/C34H43F2N3O4Si/c1-22-8-9-26(38-31(40)23-10-12-37-28(16-23)33(5,35)36)19-27(22)24-17-29(34-11-13-41-21-25(34)20-34)39-30(18-24)42-14-15-43-44(6,7)32(2,3)4/h8-10,12,16-19,25H,11,13-15,20-21H2,1-7H3,(H,38,40)/t25-,34+/m0/s1
InChIKeyGCVUNKYWSKDHPH-WNSROMTISA-N
XLogP7.89
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 174041438) is N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO[Si](C)(C)C(C)(C)C)nc([C@@]23CCOC[C@@H]2C3)c1.
What is the InChIKey of N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is GCVUNKYWSKDHPH-WNSROMTISA-N. The full InChI is InChI=1S/C34H43F2N3O4Si/c1-22-8-9-26(38-31(40)23-10-12-37-28(16-23)33(5,35)36)19-27(22)24-17-29(34-11-13-41-21-25(34)20-34)39-30(18-24)42-14-15-43-44(6,7)32(2,3)4/h8-10,12,16-19,25H,11,13-15,20-21H2,1-7H3,(H,38,40)/t25-,34+/m0/s1.
What are the key properties of N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 623.82 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 174041438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).