(1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide

C27H27F2N5O — CID 134545682

IUPAC(1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESC=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)Nc2ccc(C#N)cn2)C1(C)C)c1c(F)cccc1F
InChIInChI=1S/C27H27F2N5O/c1-6-32-34-22(24-20(28)8-7-9-21(24)29)14-17(2)19-12-13-27(5,26(19,3)4)25(35)33-23-11-10-18(15-30)16-31-23/h6-11,14,16,19H,1-2,12-13H2,3-5H3,(H,31,33,35)/b22-14-,34-32+/t19?,27-/m1/s1
InChIKeyBIBGUHUZXGVCGS-BAZSQFNZSA-N
MW475.54 g/mol
LogP6.81
Rot. Bonds7

About (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide

(1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide (PubChem CID 134545682) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide
PubChem CID134545682
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name(1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide
SMILESC=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)Nc2ccc(C#N)cn2)C1(C)C)c1c(F)cccc1F
InChIInChI=1S/C27H27F2N5O/c1-6-32-34-22(24-20(28)8-7-9-21(24)29)14-17(2)19-12-13-27(5,26(19,3)4)25(35)33-23-11-10-18(15-30)16-31-23/h6-11,14,16,19H,1-2,12-13H2,3-5H3,(H,31,33,35)/b22-14-,34-32+/t19?,27-/m1/s1
InChIKeyBIBGUHUZXGVCGS-BAZSQFNZSA-N
XLogP6.81
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide?
The IUPAC name of (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide (CID 134545682) is (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide?
The canonical SMILES for (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide is C=C/N=N/C(=C\C(=C)C1CC[C@](C)(C(=O)Nc2ccc(C#N)cn2)C1(C)C)c1c(F)cccc1F.
What is the InChIKey of (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide?
The InChIKey is BIBGUHUZXGVCGS-BAZSQFNZSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-6-32-34-22(24-20(28)8-7-9-21(24)29)14-17(2)19-12-13-27(5,26(19,3)4)25(35)33-23-11-10-18(15-30)16-31-23/h6-11,14,16,19H,1-2,12-13H2,3-5H3,(H,31,33,35)/b22-14-,34-32+/t19?,27-/m1/s1.
What are the key properties of (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide?
(1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 134545682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).