(2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide

C31H28ClF2N5O2 — CID 44520874

IUPAC(2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC(C)c1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C31H28ClF2N5O2/c1-20(2)27-12-15-39(37-27)22-10-11-24(26(32)17-22)30(41)38-16-13-31(33,34)25(23-8-3-4-9-28(23)38)18-29(40)36-19-21-7-5-6-14-35-21/h3-12,14-15,17-18,20H,13,16,19H2,1-2H3,(H,36,40)/b25-18-
InChIKeyQIAIACIDSKHNHJ-BWAHOGKJSA-N
MW576.05 g/mol
LogP6.43
Rot. Bonds6

About (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide

(2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520874) has the molecular formula C31H28ClF2N5O2 and a molecular weight of 576.05 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID44520874
Molecular FormulaC31H28ClF2N5O2
Molecular Weight576.05 g/mol
Exact Mass575.19
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC(C)c1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C31H28ClF2N5O2/c1-20(2)27-12-15-39(37-27)22-10-11-24(26(32)17-22)30(41)38-16-13-31(33,34)25(23-8-3-4-9-28(23)38)18-29(40)36-19-21-7-5-6-14-35-21/h3-12,14-15,17-18,20H,13,16,19H2,1-2H3,(H,36,40)/b25-18-
InChIKeyQIAIACIDSKHNHJ-BWAHOGKJSA-N
XLogP6.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520874) is (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is CC(C)c1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.
What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is QIAIACIDSKHNHJ-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H28ClF2N5O2/c1-20(2)27-12-15-39(37-27)22-10-11-24(26(32)17-22)30(41)38-16-13-31(33,34)25(23-8-3-4-9-28(23)38)18-29(40)36-19-21-7-5-6-14-35-21/h3-12,14-15,17-18,20H,13,16,19H2,1-2H3,(H,36,40)/b25-18-.
What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
(2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 576.05 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[2-chloro-4-(3-propan-2-ylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).